M. Sc. Curriculum: Department of Chemistry Indian Institute of Technology Madras July 2017

M. Sc.
Curriculum
Effective from July 2017 Batch
Department of Chemistry
Indian Institute of Technology Madras
July 2017
1
Content
 A Note from the Curriculum Committee
 Credit Structure
 Semester-wise Course Details
 Choice based Learning: Project
 Choice based Learning: Electives
 Elective Course Details
 Assessment and Evaluation
 Class Committee and Students Feedback
 Opportunity for Doing Ph D @ IIT Madras
 Contact
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A NOTE FROM THE CURRICULUM COMMITTEE
Dear Students:
Greetings!
Congratulations for achieving selection in the top higher education institute in India.
We, faculty and staff of the department, heartily welcome you to Department of
Chemistry, IIT Madras!
We have high expectations on your academic performance. We are sure that you will
be our ‘ambassadors’ in future who will go around the world and make us proud
through your excellent work.
The booklet describes the new curriculum for the M. Sc. program. Curriculum
revision was a huge exercise and the committee believes that we have taken care of
every aspect to arrive at comprehensive syllabus for all the courses. We take this
opportunity to profusely thank all the faculty colleagues of the department for their
timely suggestions, interventions and participation in the brain-storming sessions
during the curriculum revision.
Wishing you an academically fruitful stay at IIT Madras!
Curriculum Committee-2017
Indrapal Singh Aidhen-Chairman
Members: S. Sankararaman, K. Mangala Sunder, Dillip K Chand and Edamana

Prasad
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CREDIT STRUCTURE
Semester I Semester II Semester III Semester

Credit Credit Credit IV Credit
CY5011 9 CY5012 9 CY6011 9 Elective-1 9
Transition Metal Main Group Solid State
& Bioinorganic Chemistry and Chemistry
Chemistry Spectroscopic
Characterization
of Inorganic
Compounds
CY5013 9 CY5014 9 CY6013 9 Elective- 9
Conceptual Reactive Spectroscopic 2
Organic Intermediates Applications in
Chemistry and Concerted Organic
Reactions Chemistry
CY5015 9 CY5016 9 CY6015 9 Elective- 9
Classical and Kinetics and Electrochemistry: 3
Statistical Reaction Fundamentals
Thermodynamics Dynamics and Applications
CY5017 10 CY5018 9 CY6017 9 Project 18

Principles of Chemical Optical and CY6026 Or
Quantum Bonding and Magnetic Or
Mechanics Group Theory Resonance Electives 27
Spectroscopy 4, 5, 6
CY5019 9 CY5020 9 CY6019 (E) 9

Organometallic Analytical Modern Synthetic
Chemistry Chemistry: Methods in
Principles, Organic
Practices and Chemistry
Applications or
CY6023 (E)
New Methods
and
Strategies in
Organic
Synthesis
CY5021- 5 CY5022- 5 CY6025 9
Introductory Inorganic Project
Computational Chemistry
Chemistry Laboratory
Laboratory
CY5023-Organic 5 CY5024- 5
Chemistry Physical
Laboratory Chemistry
Laboratory
56 55 54 45/
54*
*Please see pages 42 and 43
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SEMESTER-WISE CORE COURSES
CY5011: Transition Metal and Bioinorganic Chemistry
Class Hours Expected Learning Hours by Total Credit

Students Outside the Class Hours
3 6 9
Course Objectives: The learners should be able to apply theories of chemical

bonding, reaction mechanism, electronic structure and magnetic properties of
coordination complexes to identify the occurrence, active site structure and functions
of some transition metal ion containing metalloproteins or enzymes.
Learning Outcomes: At the end of the course, the learners should be able to:
Identify the principles, structure and reactivity of selected coordination complexes
Interpret their electronic spectra and magnetic properties.
Utilize the principles of transition metal coordination complexes in understanding

functions of biological systems.
Course Contents:
Transition Metal Chemistry: Structure, bonding and properties of transition metal

ligand complexes – ligand, coordination, geometry, coordination number, isomerism
(recapitulation) and optical isomerism, HSAB concept, thermodynamic stability,
successive and overall stability constants, Irving-William series, chelate and
macrocyclic effect.
Theories of bonding - VBT, CFT and their limitations; d-orbital splitting in octahedral,
JT-distorted octahedral, square planar, square pyramidal, trigonal bipyramidal, and
tetrahedral complexes; CFSE for d1 to d10 systems, pairing energy, low-spin and
high-spin complexes and magnetic properties; LFT, and molecular orbital (MO)
theory of selected octahedral and tetrahedral complexes.
Electronic Spectra - UV-Vis, charge transfer, colors, intensities and origin of

transitions, interpretation, term symbols and splitting of terms in free atoms, selection
rules for electronic transitions, Orgel and Tanabe-Sugano diagram, calculation of Dq,
B, C, Nephelauxetic ratio.
Reaction mechanisms - substitution reactions in octahedral and square planar

complexes, trans effect and its influence, water exchange, anation and base
hydrolysis, stereochemistry, inner and outer sphere electron transfer mechanism.
Bioinorganic Chemistry: Transition metals in biology - their occurrence and function,

active-site structure and function of metalloproteins and metalloenzymes with various
transition metal ions and ligand systems; O2 binding properties of heme
(haemoglobin and myoglobin) and non-heme proteins hemocynin & hemerythrin),
their coordination geometry and electronic structure, co-operativity effect, Hill
5
coefficient and Bohr Effect; characterization of O2 bound species by Raman and
infrared spectroscopic methods; representative synthetic models of heme and non-
heme systems.
Electron transfer proteins - active site structure and functions of ferredoxin,

rubridoxin and cytochromes, and their comparisons. Vitamin B12 and cytochrome
P450 and their mechanisms of action.
Metals in medicine - therapeutic applications of cis-platin, transition metal radio-

isotopes (example: Tc, Co and Cu etc.) and MRI (Mn and Fe) agents. Toxicity of
metals - Cd, Hg and Cr toxic effects with specific examples.
Text Books:
1. M. Weller, T. Overton, J. Rourke and F. Armstrong, Inorganic Chemistry,

6th Edition, Oxford University Press, 2014. (South Asia Edition 2015)
2. J. E. Huheey, E. A. Keiter, R.L. Keiter and O. K. Mehdi, Inorganic

Chemistry, Principles of Structure and Reactivity, 4th Edition, Pearson,
2006.
3. F. A. Cotton, G. Wilkinson, C. A. Murillo and M. Bochmann, Advanced

Inorganic Chemistry, 6th Edition, Wiley, 2007.
4. C. E. Housecroft and A. G. Sharpe, Inorganic Chemistry, 4th Edition,

Pearson, 2012.
5. S. J. Lippard and J. M. Berg, Principles of Bioinorganic Chemistry, University

Science Books, 1994.
6. W. Kaim and B. Schwederski and Axel Klein, Bioinorganic Chemistry:

Inorganic Elements in the Chemistry of Life (An introduction and Guide), 2nd
Edition, John Wiley & Sons, 2013.
6
CY5013: Conceptual Organic Chemistry

3 6 9
Course Objectives: To learn and apply various concepts such as stereochemistry

and fundamental principles of stereoselectivity in organic chemistry.
Comprehend and Predict the role of temperature, solvents, and catalysts in organic
reactions Elucidate reaction mechanisms using isotope effects
Identify and differentiate prochirality and chirality at centers, axis, planes and
helices and determine the absolute configuration
Evaluate the stability of various conformers of acyclic and cyclic systems using
steric, electronic and stereoelectronic effects and correlate them to reactivity. Use
various models for determining stereoselectivity of various organic transformations
Course Contents:
Physical organic chemistry: Relationship between thermodynamic stability and rates

of reactions – kinetic and thermodynamic control of product formation, Hammond’s
postulate, Curtin Hammett principle. Catalysis (acids, bases, and nucleophiles) and
isotope effects, importance in the determination of organic reaction mechanisms,
solvent effects, examples from SN2 and E2 reactions. Introduction to carbon acids,
pKa of weak acids.
Stereochemistry: The concept of prochirality: topicity, prosteroisomerism, stereotopic
ligands and faces and stereoheterotopic ligands, introduction to molecular symmetry
and chirality, Center of chirality, molecules with C, N, S based chiral centers, axial,
planar and helical chirality, stereochemistry and absolute configuration of allenes,
biphenyls, binaphthyls, spiranes, exo-cyclic alkylidenecycloalkanes, ansa and
cyclophanic compounds.
Conformational analysis: Introduction to conformational analysis, steric, electronic

and stereoelectronic effects in governing the conformation of acyclic and cyclic (5
and 6 membered rings) systems, A-strains and anomeric effect, decalins,
transannular interactions in medium size rings.
Conformation and reactivity: steric and electronic effects in syn-elimination, E2

elimination and neighboring group participation (Woodward, Prevost methods) of
acyclic and cyclohexyl systems, esterification, substitution reaction and formation
and opening of epoxide in cyclohexyl systems (Furst Plattner rule).
Stereoselectivity: Classification, terminology, principle of stereoselectivity, examples

of diastereoselectivity using Cram, Cram-Chelate, Felkin-Ahn, anti-Felkin, Houk
models, Cieplak and cation coordination models, and Zimmerman-Traxler transition
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states, enantioselectivity. Desymmetrization and kinetic resolution, methods of
determination of absolute configuration.
Text Books:
1. F. A. Carey and R. A. Sundberg, Advanced Organic Chemistry, Part A:

Structure and Mechanisms, 5th Edition, Springer, New York, 2007.
2. T. H. Lowry and K. S. Richardson, Mechanism and theory in organic
chemistry, Second edition, , Harper & Row, New York, 1981.
3. N. S. Isaacs, Physical Organic Chemistry, , ELBS, Longman, UK, 1987.
4. A. J. Kirby, Stereoelectronic effects, Oxford Chemistry Primers, 2011.
5. Steric and Stereoelectronic Effects in Organic Chemistry, V. K. Yadav,
Springer, 2016.
6. D. Nasipuri,Stereochemistry of Organic Compounds. Principles and
Applications, Second Edition, Wiley Eastern Limited, New Delhi, 1994. Ch.2-6
and 9-12.
7. D. G. Morris, Stereochemistry, RSC Tutorial Chemistry Text 1, 2001
8. E. L. Eliel and S. H. Wilen, Stereochemistry of Organic Compounds, John
Wiley & Sons, New York, 1994.
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CY5015: Classical and Statistical Thermodynamics

3 6 9
Course Objectives: The learners should be able to apply principles and laws of
equilibrium thermodynamics to multicomponent systems. In addition, they should be
able to use spectroscopic data to calculate thermodynamic properties of ideal
gases, real gases, solids and metals using the principles and techniques of
statistical thermodynamics.
.
Calculate change in thermodynamic properties, equilibrium constants, partial molar

quantities, chemical potential. Identify factors affecting equilibrium constant.
Apply phase rule and, draw phase diagrams for one, and two component systems,
identify the dependency of temperature and pressure on phase transitions, and
identify first/second order phase transitions.
Solve problems based on Debye-Huckel limiting law. Calculate excess

thermodynamic properties.
Calculate the absolute value of thermodynamic quantities (U, H, S, A, G) and

equilibrium constant (K) from spectroscopic data.
Predict heat capacity (Cv, Cp) of an ideal gas of linear and non-linear molecules
from the number of degrees of freedom, rotational and vibrational wave numbers.
Derive the temperature dependence of the second Virial coefficient (real gases) from
interatomic potentials.
Explain T3 dependence of heat capacity of solids at low temperatures (universal

feature) using Debye and Einstein theory of heat capacity of solids.
Explain the concept of Fermi energy in metals and use it to calculate the chemical
potential of conduction
Course Contents:
Classical Thermodynamics
Phase behavior of one and two component systems: Fundamental equations for
open systems, Partial molar quantities and chemical potential, Chemical equilibrium,
Phase behavior of one and two component systems, Ehrenfest classification of
phase transitions.
Thermodynamics of mixtures: Thermodynamics of ideal and non-ideal solutions:

Liquid-liquid solutions, liquid-solid solutions, multicomponent systems and excess
thermodynamic properties, Activity of ideal, regular and ionic solutions.
9
Statistical Thermodynamics
Introduction: Concept of ensembles, partition functions and distributions,

microcanonical, canonical and grand canonical ensembles, canonical and grand
canonical partition functions, Boltzmann, Fermi-Dirac and Bose-Einstein
distributions.
Ideal gases: Canonical partition function in terms of molecular partition function of

non-interacting particles, Translational, rotational and vibrational partition functions.
Absolute values of thermodynamic quantities (U,H,S,A,G) for ideal monoatomic and
diatomic gases, heat capacity (Cv, Cp) of an ideal gas of linear and nonlinear
molecules, chemical equilibrium.
Real gases: Canonical partition function for interacting particles, intermolecular

potential (Lennard-Jones, Hard-sphere and Square-well) and virial coefficients.
Temperature dependence of the second virial coefficient.
Solids: Thermodynamics of solids - Einstein and Debye models. T3 dependence of

heat capacity of solids at low temperatures (universal feature).
Metals: Fermi function, Fermi energy, free electron model and density of states,
chemical potential of conduction electrons.
Text Books:
1. P. Atkins and J. Paula, Physical Chemistry, 10th Edition, Oxford University Press,
Oxford 2014
2. D. A. McQuarrie and J. D. Simon, Molecular Thermodynamics, University Science
Books, California 2004
3. R. S. Berry, S. A. Rice and J. Ross, Physical Chemistry, 2nd Edition, Oxford
University Press, Oxford, 2007
4. D. A. McQuarrie, Statistical Mechanics, University Science Books, California 2005
5. B. Widom, Statistical Mechanics - A Concise Introduction for Chemists,
Cambridge, University Press, 2002
10
CY5017: Principles of Quantum Mechanics
Credit Expected Learning Tutorial House Total Credit

Hours Hours by Students
Outside the Class Hours
3 6 1 10
Course Objectives:
Revise and update the mathematical concepts of vectors and tensors to chemical
systems by solving eigenvalue and eigenvector problems in matrices and first and
second order differential equations that are used for solving the time independent
Schrodinger equation.
Solve elementary model problems in quantum mechanics, particle in a potential-free

box, particle on a ring, harmonic oscillator and particle in a Coulomb potential exactly
and demonstrate the solutions for hydrogen atom and molecular rotations and
vibrations.
Use mathematical techniques in linear algebra for eigenvalues and eigenvectors and
first and second order differential equations not only in quantum chemistry but in
other areas of physical and theoretical chemistry that will be offered during the whole
programme.
Solve all the model problems in quantum mechanics for which exact analytical
methods and solutions are available and will apply them to analyze the basis behind
the postulatory method of quantum mechanics and which forms the foundations for
advanced study of the subject.
Relate concepts that were originally introduced purely as modern atomic physics to
molecular systems through harmonic oscillator, spin and rigid rotator.
Course Contents:
Mathematics
• Review of vectors and vector spaces, matrices and determinants, eigenvalues

and eigenvectors, similarity transformations, ordinary differential equations- first
and second order.
• Solution of differential equations by power series method: solutions of Hermite

equation in detail. Orthogonality properties and recurrence relations. Introduction
to the solutions of Legendre and Laguerre differential equations, Spherical
Harmonics.
Quantum Mechanics
• Solution of the Schrodinger equation for exactly solvable problems for bound
states such as particle-in-a- box, particle-in-a-ring, harmonic oscillator and rigid
rotor.
11
• Postulates of quantum mechanics, wave functions and probabilities, operators,
matrix representations, commutation relationships. Hermitian operators,
Commutators and results of measurements in Quantum Mechanics.
Eigenfunctions and eigenvalues of operators and superposition principle. States
as probability distributions and expectation values. The expansion of arbitrary
states in terms of complete set.
• Angular momentum, commutation relationships, basis functions and

representation of angular momentum operators, Coupling (addition) of angular
momenta
• Solution of the Schrodinger equation for the hydrogen atom, radial and angular
probability distributions, atomic orbitals and electron spin, Pauli’s exclusion
principle and Aufbau principle.
• The time dependent Schrödinger equation. Co-ordinate and momentum space

representation of operators and eigenstates; Role of Fourier transforms and
simple examples; Unitary evolution and reversibility. Schrodinger and Heisenberg
representations.
Text Books:
1. E. Kreyszig, Advanced Engineering Mathematics, 5th edition, Wiley Eastern,

1989.
2. G. Arfken and Hans J. Weber, Mathematical methods for physicists, Prism
Indian Edition, 1995.
3. D. A. McQuarrie, Quantum Chemistry, University Science Books, 1983.

4. P. W. Atkins, Molecular Quantum Mechanics, 2nd edition, Oxford University
Press, 1983.
5. I. N. Levine, Quantum Chemistry, 3rd edition, Allyn and Bacon, 1983.
6. D. J. Griffiths, Introduction to Quantum Mechanics, Pearson Education, 2005.
7. H. Kuhn, H.-D. Försterling, and D.H. Waldeck, Principles of Physical
Chemistry, 2nd edition, Wiley, 2009.
8. J. P. Lowe, Quantum Chemistry, K. A. Peterson, 3rd edition, Academic Press,
2006.
12
CY5019: Organometallic Chemistry
Credit Expected Learning Hours by Students Total Credit

Hours Outside the Class Hours
3 6 9
Course Objectives: The learners should be able to analyze the mechanism of

selected catalytic organic reactions from the structure-bonding aspects and reactivity
of simple organometallic compounds
Identify the structure and bonding aspects of simple organometallic compounds
Apply different electron counting rules to predict the shape/geometry of low and high
nuclearity metal carbonyl clusters
Identify the different types of organometallic reactions and apply the above concepts
to explain different catalytic reactions
Course Contents:
Organometallic chemistry of d-block elements: 18-electron rule, concept of hapticity;

synthesis, structure and bonding of homo and heteroleptic metal-carbonyls, nitrosyls,
alkyls, alkenes, allyl, alkynes, and arenes. Synthesis and reactivity of Fischer and
Schrock carbenes.
Infrared spectra of metal carbonyls and olefins.

Neutral spectator ligands: phosphines and N-heterocyclic carbenes.
Metal clusters, Low and high nuclearity clusters, clusters having interstitial atoms,
electron counting schemes:
polyhedral skeletal electron pair theory/Mingo’s rule.
Structure and Isolobal analogies.
Metallocenes and bent-metallocenes.
Fluxionality and dynamics in organometallic chemistry
Reactions of organometallic complexes: Substitution, oxidative addition, reductive

elimination, insertion and deinsertion.
Catalysis: Organometallic catalysts, Terminology in catalysis: Turnover, turnover

number (TON), turnover frequency (TOF). Hydrogenation, Hydroformylation,
Monsanto process, Wacker process, Ziegler-Natta polymerization, C-C coupling
reactions, Olefin Metathesis and metathesis polymerization
Organometallic compounds of s-block elements: Organo-lithium, beryllium and

magnesium compounds
13
Text Books:

2. J. E. Huheey, E. A. Keiter, R.L. Keiter and O. K. Mehdi, Inorganic

Chemistry, Principles of Structure and Reactivity, 4th Edition, Pearson,
2006.
3. B. D. Gupta and A. J. Elias; Basic Organometallic Chemistry: Concepts,

Synthesis, and Applications, 2nd Edition, Universities Press (India), 2013.
4. N. N. Greenwood and A. Earnshaw, Chemistry of the Elements, 2nd Edition,

Elsevier, 1997.
5. P Powell, Principles of organometallic Chemistry, 2nd Edition, Springer, 2009.
14
CY5021: Introductory Computational Chemistry Laboratory
Class Hours Total Credit
5 5
Course Objectives: The laboratory course is aimed at
Developing elementary programming skills in FORTRAN to enable them write

short programs for performing scientific calculations.
Enabling to use graphical software for visualizing important mathematical functions

and their properties through 2 D and 3 D graphs.
Introducing the basics of numerical mathematics using evaluation of functions,

matrices and integrals.
Learning Outcomes
At the end of the course, the learners should be able to:
Write short simple programs in FORTRAN and be able to compile and execute them
in a host of machines.
Use standard software tools such as MATLAB and Mathematica to perform

algebraic and numerical calculations often required in elementary physical chemistry
in the areas of quantum chemistry, spectroscopy, kinetics and thermodynamics
Use powerful 2D and 3D graphical packages of MATLAB and Mathematica to

visualize almost any function of relevance in atomic orbitals, and probability densities
in quantum chemistry and spectroscopy.
Course Contents:
The laboratory course is aimed at
Developing elementary programming skills in FORTRAN to enable them write short

programs for performing scientific calculations
Enabling to use graphical software for visualizing important mathematical functions

and their properties through 2 D and 3 D graphs
Introducing the basics of numerical mathematics using evaluation of functions,
matrices and integrals.
Algebraic and numerical calculations using symbolic manipulation programs--Use of

Mathematica for simple manipulations
Introduction FORTRAN 77 and FORTRAN 90 programming. Elementary exercises.
Matlab calculations and elementary programming exercises for Chemistry using

algebraic programming and numerical exercises
15
Numerical matrix diagonalization of symmetric and hermitian matrices
Numerical techniques for integration: Gauss – Hermite quadrature method
Plotting atomic orbitals and calculating simple integrals involving hydrogen and
several one-electron atoms. Introduction to elementary methods in numerical
differentiation and integration
Introduction to Gaussian orbitals and wave functions and their visualizations.

Orthogonalizing degenerate wave functions.
Introduction to Fourier transforms and the numerical fast Fourier transform method.
Relations between time domain and frequency domain spectra.
Text Books:
1. William H. Press, Saul A. Teukolsky, William T. Vetterling and Brian P.

Flannery, Numerical Recipes: The Art of Scientific Computing, 3rd Edition,
Cambridge University Press, Cambridge, 2007.
2. Forman S. Acton, Numerical Methods that Work, Mathematical Association of

USA, Washington D. C., 1990.
3. V. Rajaraman, Computer Programming using FORTRAN 77, Prentice-Hall of

India, New Delhi, 2006.
4. V. Rajaraman, Computer Programming in FORTRAN 90 and 95, Prentice-Hall
of India, New Delhi, 2006
5. MATLAB and Mathematica Programming manuals supplied by IIT Madras

High Performance Computing Centre, IIT Madras.
16
CY5023: Organic Chemistry Laboratory
Class HoursTotal Credit 5

5
Course Objectives: The learners should be able to:
Apply principles of separation and isolation techniques in organic reactions.

Analyze NMR, IR and Mass spectra of organic compounds
Separate and purify products in organic reactions
Characterize organic compounds using spectroscopic and spectrometric techniques
Course Contents:
Separation of two-component mixtures of organic compounds. Synthesis and

isolation of organic compounds with an emphasis on different techniques of reaction
set-up (air-sensitive, moisture-sensitive etc.), separation/purification (extraction,
Soxhlet extraction, recrystallization, distillation, column chromatography) and
monitoring of reaction by TLC, Structure determination of the isolated pure
compounds by NMR spectroscopy, IR Spectroscopy and Mass spectrometry.
Text Books:
In-House laboratory manual with the experimental procedures and relevant literature.
17
CY5012: Main Group Chemistry and Spectroscopic Characterization of
Inorganic Compounds
Class Hours Expected Learning Hours by Students Total Credit

3 6 9
Course Objectives: The learners should be able to apply, analyze and evaluate the
structure and bonding aspects of inorganic and organometallic compounds derived
from main group elements, using spectroscopic techniques.
Identify the basic principles related to structure and bonding of s & p block elements
Use various spectroscopic principles to characterize inorganic and organometallic

compounds
Predict the synthesis and bonding properties of s and p block elements
Course Contents:
Structure and bonding in polyhedral boranes and carboranes, styx notation; Wade’s
rule; electron count in polyhedral boranes; synthesis of polyhedral boranes; isolobal
analogy; boron halides; phosphine-boranes; borazine. Organyls of Al, Ga, In and Tl.
Silanes, silicon halides, silicates, silanols; germanium, tin and lead organyls;
phosphorous halides, acids and oxyacids, phosphazenes; sulphur halides, oxo acids
of sulphur; structural features and reactivity of reactivity of S-N heterocycles;
chemistry of halogens and group 18 elements.
Structural elucidation using the following spectroscopic techniques.
Symmetry and Point group analysis of simple inorganic compounds.

Electronic spectroscopy: electronic transitions in inorganic and organometallic
compounds.
Infrared and Raman spectroscopy of simple inorganic molecules; predicting number

of active modes of vibrations, analysis of representative spectra of metal complexes
with various functional groups.
Applications of 1H and 13C NMR in inorganic and organometallic chemistry,

fluxionality and dynamics; deriving activation and thermodynamic parameters; NMR
spectral analyses of B, Al, Si, F and P containing compounds. Elementary aspects of
Electron paramagnetic resonance (EPR) spectroscopy of inorganic compounds - g-
values, hyperfine and super hyperfine coupling constants; selected applications in
inorganic chemistry.
Mass spectrometry, basic principles, ionization techniques, isotope abundance,

molecular ion; illustrative examples from supramolecules, inorganic/coordination and
organometallic compounds.
18
Text Books:
1. M. Weller, T. Overton, J. Rourke and F. Armstrong, Inorganic Chemistry, 6th

Edition, Oxford University Press, 2014. (South Asia Edition 2015)
2. J. E. Huheey, E. A. Keiter, R.L. Keiter and O. K. Mehdi, Inorganic Chemistry,

Principles of Structure and Reactivity, 4th Edition, Pearson, 2006.
3. F. A. Cotton, G. Wilkinson, C. A. Murillo and M. Bochmann, Advanced

Inorganic Chemistry, 6th Edition, Wiley, 2007.
4. A. Abragam and B. Bleaney, Electron Paramagnetic Resonance of Transition

Ions, Oxford University Press, 1970. (Reprint Edition 2013)
5. R. S. Drago, Physical Methods for Chemists, 2nd Edition,Saunders, 1992.

6. C. N. Banwell and E. M. McCash, Fundamentals of Molecular Spectroscopy,
4th Edition, McGraw-Hill, 1994.
7. H. Gunther, NMR Spectroscopy, Basic Principles, Concepts and Applications

in Chemistry, 3rd Edition, Wiley VCH, 2013.
8. F. A. Cotton, Chemical Applications of Group Theory, Wiley, 3rd Edition,

1990. (Paperback 2008)
19
CY5014: Reactive Intermediates and Concerted Reactions

3 6 9
Course Objectives: To learn the involvement of reactive intermediates and

understand their structure and reactivity through various organic reactions. To learn
and understand the orbital interactions (Woodward Hoffmann rules) in concerted
reactions. Learn to apply concerted and stepwise reactions in organic synthesis
Comprehend the structure-reactivity pattern of reactive intermediates involved in

organic reactions
Comprehend the orbital interactions and orbital symmetry correlations of various

pericyclic reactions
Write mechanism of organic reactions involving reactive intermediates and

concerted processes
Apply these reactions in organic synthesis
Course Contents:
Carbanions: C-X bond (X = C, O, N) formations through the intermediacy of

Carbanions: Chemistry of enolates and enamines, Kinetic and Thermodynamic
enolates, Lithium and boron enolates in aldol and Michael reactions, Alkylation and
acylation of enolates, Nucleophilic additions to carbonyls; Organolithium,
Organomagnesium, Organozinc, Organocopper reagents (restricted to 1,4-addition)
in synthesis, Name reactions under carbanion chemistry - Claisen, Dieckmann,
Knoevenegal, Stobbe, Darzen, Acyloin condensations, Shapiro reaction, Julia
olefination etc. Ylids: Chemistry of Phosphorous and Sulfur ylids - Wittig and related
reactions, Peterson olefination etc.
Carbocation: Structure and stability of carbocations, Classical and non-classical

carbocations, Neighbouring group participation and rearrangements including
Wagner-Meerwein, Pinacol-pinacolone, semi-pinacol rearrangement, C-C bond
formation involving carbocations, Oxymercuration, halolactonisation.
Carbenes and Nitrenes: Structure of carbenes, generation of carbenes, addition and

insertion reactions, rearrangement reactions of carbenes such as Wolff
rearrangement, generation and reactions of ylid by carbenoid decomposition,
Structure of nitrene, generation and reactions of nitrene and related electron
deficient nitrogen intermediates, Curtius, Hoffmann, Schmidt, Beckmann
rearrangement reactions.
Radicals: Generation of radical intermediates and its (a) addition to alkenes, alkynes
(inter & intramolecular) for C-C bond formation and Baldwin’s rules (b) fragmentation
20
and rearrangements. Name reactions involving radical intermediates such as Barton
deoxygenation and decarboxylation, McMurry coupling etc.
Pericyclic Reactions: Classification, electrocyclic, sigmatropic, cycloaddition,

chelotropic and ene reactions, Woodward Hoffmann rules, Frontier Orbital and
Orbital symmetry correlation approaches, examples highlighting pericyclic reactions
in organic synthesis such as Claisen, Cope, Diels-Alder and Ene reactions (with
stereochemical aspects), dipolar cycloadditions and their utility in organic synthesis.
Text Books:
1. F. A. Carey and R. A. Sundberg, Advanced Organic Chemistry, Part B:

Reactions and Synthesis, 5th edition, Springer, New York, 2007.
2. W. Carruthers and I. Coldham, Modern methods of Organic Synthesis, First

South Asian Edition 2005, Cambridge University Press.
3. J. March and M. B. Smith, March's Advanced Organic Chemistry: Reactions,

Mechanisms, and Structure, 6th Edition, Wiley, 2007.
4. I. Fleming, Frontier Orbitals and Organic Chemical Reactions, Wiley, London,

1976.
5. S. Sankararaman, Pericyclic Reactions- A text Book, Wiley VCH, 2005
21
CY5016: Kinetics and Reaction Dynamics

3 6 9
Course Objectives: The learners should be able to apply elementary laws of

chemical kinetics and analyze reaction mechanisms and changes in transport
properties of chemical reactions and collision processes
Calculate transport properties of gases, liquids and solids
Solve problems on rate/rate constants/efficiency for (i) complex reactions (ii)

unimolecular and bimolecular reactions, and (iii) electronically excited state
dynamics
Plot equations and functions representing kinetic behaviour of chemical systems in

ground and electronically excited states
Course Contents:
Transport properties: Diffusion, Thermal conductivity, Viscosity, Effusion, Drift

velocity, Nernst-Einstein equation, Stokes-Einstein equation Complex reactions-
Chain reactions (free radical reaction, polymerization kinetics), Enzyme reaction,
Inhibition kinetics
Temperature dependence of reaction rate: Linear and non-linear Arrhenius equation,

Interpretation of Arrhenius parameters
Theories of reaction rates: Various theories of unimolecular reactions (Lindemann-

Hinshelwood, RRK and RRKM theories), Potential energy surfaces for bimolecular
reactions, Adiabatic and non-adiabatic curve crossing processes, Collision theory,
Transition state theory, Activation/thermodynamic parameters, Erying equation
Kinetics in the excited state: Jablonski diagram, Kinetics of Unimolecular and

bimolecular photophysical and photochemical processes, Quantum yield calculation,
Excited state lifetime-quenching constant, Resonance energy transfer rates (RET),
Rate and efficiency of RET, Dynamics of electron transfer, Solvent re-organization
energy, Marcus theory of electron transfer, Free energy and rate relation, Rehm-
Weller behaviour, Marcus Inverted Region
22
Text Books:
1. P. Atkins and J. Paula, Physical Chemistry, 10th edition, Oxford University

Press, Oxford 2014
2. R. J. Silbey, R. A. Alberty, M. G. Bawendi, Physical Chemistry, 4th edition,
Wiley-India, New Delhi 2005
3. R. S. Berry, S. A. Rice and J. Ross, Physical Chemistry, 2nd edition, Oxford
University Press, Oxford 2007
4. K. J. Laidler, Chemical Kinetics, 3rd edition, Harper & Row, New York 1998
5. K. K. Rohatgi - Mukherjee, Fundamentals of Photochemistry, New Age

International Pvt. Ltd.; 3rd edition, New Delhi 2014.
6. J. I. Steindeld, J. S. Francisco, W. L. Hase, Chemical Kinetics and Dynamics,

2nd edition, Prentice Hall International Inc., New York 1989
23
CY5018: Chemical Bonding and Group Theory

3 6 9
Course Objectives:
Recognize the most significant and elementary solutions of Schrodinger equation in

molecular quantum mechanics through a study of time independent perturbation
theory, valence bond and molecular orbital theories.
Apply the concept of linear combination of atomic orbitals to hybridization and

directed bonding in polyatomic molecules.
Solve the real-world problem using advanced numerical programs through Gaussian
orbitals.
Show that molecular symmetry operations form a group and can be characterized by
fundamental representations of groups known as irreducible representations.
Apply the great orthogonality theorem to derive simple point groups and illustrate its
use in the applications in crystal field theory, pericyclic reactions and molecular
spectroscopy.
Apply time independent perturbation theory to complex problems of molecular

energy levels in the presence of external electric and magnetic fields
Distinguish different types of hybridization based on geometries of the complex and
to calculate for a one-electron and two electron system, all the necessary integrals
due to coulombic forces.
Determine the symmetry operations of any small and medium-sized molecule and
apply point group theory to the study of electrical, optical and magnetic properties
and selection rules for absorption.
Course Contents:
• Time-independent perturbation theory, degenerate states, variational method,

Hellmann-Feynman theorem Spectra and structure of helium atom, term symbols
for atoms.
• Born-Oppenheimer approximation, hydrogen molecule ion, hydrogen molecule:
valence bond and molecular orbital methods: Detailed calculations for energies
and overlaps.
• Polyatomic molecules and hybridisation. Conjugated pi-systems and Huckel
theory, frontier orbital theory, configuration interaction.
24
• Hartree-Fock method, self-consistent field method and derivation of Hartree-
Fock, Roothaan Equations.
• Polyatomic basis sets, Gaussian, double-zeta and polarized basis sets,
population analysis and dipole moments. The Thomas-Fermi model of the atom.
Group Theory in Chemistry
• The concept of groups, symmetry operations and symmetry elements in

molecules, matrix representations of symmetry operations, point groups,
irreducible representations and character tables.
• Great orthogonality theorem and its proof.
• Application of group theory to atomic orbitals in ligand fields, molecular orbitals,
hybridization.
• Classification of normal vibrational modes, selection rules in vibrational and
electronic spectroscopy. Woodward-Hoffmann rules.
Text Books:
1. D. A. McQuarrie, Quantum Chemistry, University Science Books, 1983.

Press, 1983.
3. I. N. Levine, Quantum Chemistry, 3rd edition, Allyn and Bacon, 1983.
4. A. Szabo and N. S. Ostlund, Modern Quantum Chemistry, Dover, 1996.

5. R. McWeeney, Coulson's Valence, Oxford University Press, 1979.
6. F. A. Cotton, Chemical Applications of Group Theory, Wiley, 1996.
7. D. M. Bishop, Group theory and Chemistry, Dover, 1989.
25
CY5020: Analytical Chemistry: Principles, Practices and Applications

3 6 9
Course Objectives: The learners should be able to apply the conceptual

understanding of the principles and implementation modes of several analytical
instruments to chemical systems.
Solve problems based on various analytical concepts
Design experiments with improved sample preparation, new measurement

procedures and tools
Quantify analytes with proper data handling and analysis
Design sensors
Course Contents:
Historical overview and the current status of analytical chemistry: an introduction.
Statistics for analytical experimentation: Probability, Regression analysis, Accuracy

and propagation of errors, Data analysis and signal enhancement.
Advanced chromatographic techniques: Theory of separation methods: HPLC, GC,

GC/MS, LC/MS, GPC, Supercritical fluid chromatography, Detectors in
Chromatography, Applications of chromatography
Electroanalytical techniques: Applications to chemical & biological systems:

Principles of Potentiometry, Electrogravimetry, Voltammetry, Stripping methods,
Chronoamperometry, Quantitative applications of Potentiometry and Voltammetry:
Electrochemical sensors, ISFETs, CHEMFETs.
Spectrometric and Spectroscopic methods: Acid-base equilibria, Methodology in

spectrochemical analysis, Spectrophotometry and binding assays. Introduction to
electromagnetic radiation, Optical components of a spectrometer, Sources
(LASERS), Detectors. Atomic absorption and emission spectroscopy, Principles and
applications of Fluorimetry, Dynamic light scattering. Preliminary analyses of a
spectrum: Relative populations of species from intensity, Relate line widths to
lifetime, Introduction to spectroscopy in time domain, Time-correlated single photon
counting.
Physical methods of characterization: Surface Techniques: Principles and

applications of electron spectroscopy for chemical analysis (ESCA) and Scanning
Probe Microscopy.
26
Text Books:
1. D. A. Skoog, F. J. Holler and S. R. Crouch, Principles of Instrumental

Analysis, 6th Edition, Brooks/Cole Cengage Learning, Belmont, CA, 2007
2. H. H. Willard, L. L. Merrln, Jr., J. A. Dean, and F. A. Senle, Jr., Instrumental

Methods of Analysis: Wadsworth, 7th Edition, Belmont., 1989
3. F. Rousseac and A. Roessac, Chemical Analysis: Modern Instrumentation

Methods and Analysis, 4th Edition, John Wiley & Sons, Ltd., 2000
4. J. Wang, Analytical Electrochemistry, 3rd Edition, Wiley – VCH, 2006
5. P.T. Kissinger and W. R. Heineman, Laboratory Techniques in

Electroanalytical Chemistry, 2nd Edition, Marcel Dekker Inc., 1996
6. B. Voigtlaender, Scanning Probe Microscopy: Atomic Force Microscopy and

Scanning Tunneling Microscopy:, Springer - Verlag, Berlin 2015
27
CY5022: Inorganic Chemistry Laboratory
Class Hours Total Credit

5 5
Course Objectives: The learners should be able to apply the principles of

qualitative and quantitative analytical techniques in inorganic chemistry for
compound identification and characterization.
Plan and Conduct experiments for identifying and characterizing inorganic

compounds
Course Contents:
Qualitative and quantitative estimations, synthesis, separation, purification,

characterization and property measurements of inorganic compounds with an
emphasis on different techniques of reaction set-up (air-sensitive, moisture-sensitive
etc.). Exposure to various spectroscopic characterization techniques.
Text Books:
In-house laboratory manual and relevant literature
28
CY5024: Physical Chemistry Laboratory
Class HoursTotal Credit 5 5
Course Objectives: The learners should be able to validate the conceptual

understanding acquired from the theory classes
Explain the principle behind the experiments performed in the laboratory
Plan and Perform experiments and Interpret experimental results
Course Contents:
Experiments on thermodynamics, kinetics, catalysis, electrochemistry,

photochemistry, spectroscopy, and macromolecules.
Text Books:
1. B. Viswanathan, and P. S. Raghavan, Practical Physical Chemistry, Viva

Books, 2010
2. A. M. Halpern, and G. C. McBane, Experimental Physical Chemistry: A

Laboratory Text Book, 3rd Edition, W. H. Freeman, 2006
29
CY6011: Solid State Chemistry

3 6 9
Course Objectives: To identify and apply the concepts involved in the syntheses,
structure and physical properties of crystalline inorganic solids
Arrive at the chemical compositions based on unit cell contents and fractional
coordinates.
Index cubic powder XRD pattern, determine unit cell parameter and lattice type
Index non-cubic powder XRD patterns based on unit cell parameters provided
Calculate densities from powder XRD data Identify and apply a suitable strategies
for synthesizing inorganic crystalline solids in polycrystalline and single crystal forms
Correlate and Predict structure-composition-properties (magnetic, electrical and
optical) in inorganic crystalline solids
Course Contents:
Crystal Structure: Crystalline and amorphous solids; One and two dimensional
lattices, crystal systems, Bravais lattices, point groups: α-Po, fcc, bcc and hcp metals
and their packing efficiency, ionic radii ratios; structure types of ionic solids: CsCl,
NaCl, ZnS, Na2O, CaF2, CdCl2, NiAs, ZnO, CdI2, Cs2O, PbO, TiO2, ReO3,
perovskite ABO3, YBa2Cu3O7, K2NiF4, Ag2HgI4, spinel and olivine. Polyhedral
structure description of solid state compounds. Frenkel and Schotky defects, colour
centers, Crystallographic shear (CS) in WO3-x
Powder x-ray diffraction, indexing the powder XRD patterns, Systematic absences,
Structure factor, determination of lattice type, unit cell parameter and density for α-
Po, fcc, bcc and hcp metals, NaCl, ZnS, diamond, CuZn, CuAu, AuCu3 and other
simple compounds. Neutron diffraction.
Preparative methods: Solid state reaction, chemical precursor method, co-

precipitation, sol-gel, metathesis, self-propagating high temperature synthesis, ion-
exchange reactions, intercalation / deintercalation reactions; hydrothermal and
template synthesis; High pressure synthesis.
Methods of Single Crystal Growth: Solution growth; Melt Growth-Bridgeman,

Czochralski, Kyropoulus, Verneuil; Chemical Vapour Transport; Fused Salt
Electrolysis; Hydrothermal method; Flux Growth.
Electrical properties: Band theory of solids -metals and their properties;

semiconductors - extrinsic and intrinsic, Hall effect; thermoelectric effects (Thomson,
Peltier and Seebeck); insulators - dielectric, ferroelectric, pyroelectric and
piezoelectric properties, multiferroics.
30
Superconductivity: Basics, discovery and high Tc materials.
Magnetic properties: Dia, para, ferro, ferri, and antiferro magnetic types; soft and
hard magnetic materials; select magnetic materials such as spinels, garnets and
perovskites, hexaferrites and lanthanide-transition metal compounds;
magnetoresistance.
Thermal analysis: TGA, DTA, DSC
Text Books:
1. A. R. West, Solid State Chemistry and its Applications, John Wiley & Sons,
1984. (Reprint Edition)
2. L. E. Smart and E. A. Moore, Solid State Chemistry - An Introduction, 4th
Edition, CRC Press, 2012.
3. H. V. Keer, Principles of the Solid State, 2nd Edition, New Age International,
2017.
31
CY6013: Spectroscopy-Applications in Organic Chemistry

3 6 9
Course Objectives: To learn basic principles of NMR, IR, UV-Vis spectroscopy and
mass spectrometry and to use these spectroscopic methods for organic structure
elucidation.
Apply NMR, IR, MS, UV-Vis spectroscopic techniques in solving structure of organic
molecules and in determination of their stereochemistry.
Interpret the above spectroscopic data of unknown compounds.
Use these spectroscopic techniques in their research.
Course Contents:
NMR Spectroscopy: NMR phenomenon, spin ½ nuclei, (1H, 13C, 31P and 19F), 1H
NMR, Zeeman splitting, effect of magnetic field strength on sensitivity and resolution,
chemical shift , inductive and anisotropic effects on , chemical structure
correlations of , chemical and magnetic equivalence of spins, spin-spin coupling,
structural correlation to coupling constant J, first order patterns. Second order
effects, examples of AB, AX, AA’BB’ and ABX systems, simplification of second
order spectrum, application of NMR data for stereochemical assignments, selective
decoupling, use of chemical shift reagents for stereochemical assignments. 13C
NMR, introduction to FT technique, relaxation of nuclear spins, NOE effects, 1H and
13C chemical shifts to structure correlations. Study of dynamic processes by VT
NMR, restricted rotation (DMF, DMA, biphenyls, annulenes), cyclohexane ring
inversion, degenerate rearrangements (bullvalene and related systems).
Application of DEPT technique to the analysis of CH multiplicities in 13C NMR

spectroscopy.
Correlation spectroscopy: Illustration of practical applications of 1H-1H COSY, 1H-

13C COSY, NOE difference spectroscopy (Stereochemistry determination), HMQC
and HSQC techniques.
Electronic spectroscopy, basic principle, electronic transitions in organic, and

molecules and application to structure elucidation. Optical rotatory dispersion and
circular dichroism (ORD and CD) spectroscopy, underlying principle, Plane curves,
Cotton effects, octant rule, axial halo-keto rule, applications to assignment of
configuration of chiral molecules. Infrared spectroscopy: organic functional group
identification through IR spectroscopy.
32
Mass spectrometry:, basic principles, ionization techniques, isotope abundance,
molecular ion, fragmentation processes of organic molecules, deduction of structure
through mass spectral fragmentation, high resolution MS, soft ionization methods,
ESI-MS and MALDI-MS, basic principle of ionization and ion analysis, illustrative
examples from simple organic molecules to macromolecules and supramolecules.
Structure elucidation problems using the above spectroscopic techniques.
Text Books:
1. H. Gunther, NMR Spectroscopy, 2nd ed.; John Wiley and Sons, 1995.
2. D. L. Pavia, G. M. Lampman, G. S. Kriz, J. R. Vyvyan, Spectroscopy,
Cengage Learning, New Delhi, 2007.
3. W. Kemp, Organic Spectroscopy, 2nd edition, ELBS-Macmillan, 1987.
4. T. D. W. Claridge, High Resolution NMR Techniques on Organic Chemistry,
Pergamon, New York, 1999.
5. R. S. Macomber, A Complete Introduction to Modern NMR Spectroscopy, R.
S. Macomber, Wiley, 1997.
6. For CD and ORD: D. Nasipuri, Stereochemistry of Organic Compounds,
Principles and Applications, New Age International, New Delhi, 2011,
chapter 15.
33
CY6015: Electrochemistry: Fundamentals and Applications

3 6 9
Course Objectives: The learners should be able to apply theories in

electrochemistry to analyze electrode kinetics.
Write equations representing electrochemical cell, explain various overpotential

involved during the operation of the cell.
Calculate electrochemical cell parameters, electrochemical active surface area,

current and overpotential under given condition, amount of corrosion and its rate
Plot potential vs current, surface coverage vs. potential, potential vs. pH,
concentration profile vs. distance from the electrode
Course Contents:
Ionics: Electrochemistry of solutions, Ion-solvent interactions, ion-ion interactions,

ionic migration and diffusion. Phenomenological description of transport processes.
Thermodynamics of galvanic cells: Equilibrium electrode potentials, IUPAC
convention for electrode potentials, Thermodynamics of electrochemical cells and
applications.
Electrical Double layer: Theories of Double-Layer structure, diffuse-double-layer

theory of Gouy and Chapman, the Stern Model, Adsorption of ions and neutral
compounds, Electrocaplillary and differential capacitance measurements; Influence
of double layer on charge transfer processes.
Reference electrodes: polarizable and non-polarizable systems. Types of reference

and working electrodes
Electrode kinetics: Current-potential relationship (derivation of Butler-Volmer and

Tafel equations). Adsorption isotherms for intermediates formed by charge transfer
(Langmuir adsorption and its limitations, relating bulk concentration to surface
coverage), Types of overpotentials: origin and minimization; mechanism of electro-
organic reactions; hydrogen evolution and oxygen reduction reactions. transition
state theory and Gibbs free energy of activation, bulk electrolysis; Quadratic
activation –driving force relation –Marcus theory ; outer and inner sphere reactions.
Underpotential deposition of metals and applications in catalysis.
Corrosion: Different types of corrosion; influence of environment; Evans diagram,

Pourbaix diagram; corrosion rate measurements; Stern Geary equation; mixed
potential theory and prevention of corrosion.
34
Text Books:
1. E. Gileadi, Physical Electrochemistry, Fundamental, Techniques and

Applications, Wiley-VCH, 2011
2. A. J. Bard and L. R Faulkner Electrochemical Methods: Fundamentals and
Applications, 2nd Edition, Wiley, 2001
3. P. H. Rieger, Electrochemistry, 2nd Edition, Springer 1994
4. J. Newman and K. E. Thomas-Alyea, Electrochemical Systems, 3rd Edition,
Wiley Interscience, 2004
35
CY6017: Optical and Magnetic Resonance Spectroscopy

3 6 9
Course Objectives:
Recognize the fundamental principles of optical and magnetic resonance through

both theory and examples drawn from molecular literature, Derive the Fermi’s
Golden Rule and simple relations between experimentally observable spectroscopic
quantities and molecule dependent parameters by introducing time dependent
quantum mechanics and show that spectroscopy connects matter with molecules
through interaction of electromagnetic radiation.
Connect the spectroscopic line positions (frequencies), line intensities and line
widths with a single approximate formula given by Enrico Fermi.
Apply principles of microwave, infrared and electronic spectroscopies to identify the

fingerprint region of small molecules in gas and solution phases.
Apply the concept of chemical shift and spin-spin coupling in both NMR and EPR
spectroscopy to identify high resolution spectra of small organic molecules.
Apply the concepts learnt in the course to the general study of spectra of a large
class of inorganic and organic compounds given in other courses in M.Sc.
Course Contents:
Introduction
Interaction of radiation with matter, Einstein coefficients, time dependent perturbation

theory, transition probability, transition dipole moments and selection rules, factors
that control spectral linewidth and lineshape. Beer-Lambert law and absorbance.
Molecular Spectroscopy
The rigid diatomic rotor, energy eigenvalues and eigenstates, selection rules,
intensity of rotational transitions, the role of rotational level degeneracy, the role of
nuclear spin in determining allowed rotational energy levels. Classification of
polyatomic rotors and the non-rigid rotor.
Vibrational spectroscopy, harmonic and anharmonic oscillators, Morse potential,

mechanical and electrical anharmonicity, selection rules. The determination of
anharmoncity constant and equilibrium vibrational frequency from fundamental and
overtones. Normal modes of vibration, G and F matrices, internal and symmetry
coordinates.
Electronic transitions, Franck-Condon principle. Vertical transitions. Selection rules,
parity, symmetry and spin selection rules. Polarization of transitions. Fluorescence
and phosphorescence.
36
Raman spectroscopy, polarizability and selection rules for rotation and vibrational
Raman spectra.
Magnetic Resonance
Expression for Hamiltonian/Energy - Zeeman interaction, torque exerted by a

magnetic field on spins, equation, its solution and the physical picture of precession.
Thermal equilibrium, Curie susceptibility. Expressions for MR spectral sensitivity.
Approach to equilibrium, Bloch equations, the rotating frame, Steady state
(continuous wave) and Transient (pulsed) experiments, solutions of classical master
equation. Absorption and dispersion in cw and pulse experiments, the complex
Fourier transform. Field modulation in cw MR and derivative EPR lineshapes. The
spin Hamiltonian, isotropic and anisotropic interactions.
The EPR Hamiltonian. Theory of g-factors in EPR, transition metal complexes, rare
earth complexes. Theory of hyperfine interactions in π−type free radicals, McConnell
relation. The NMR Hamiltonian, shifts and couplings. The Solomon equations and
cross-relaxation, the Overhauser effect, steady state NOE, sensitivity enhancement,
transient NOE, interatomic distance information.
The spin echo. Vector picture and algebraic expressions for effect on spin evolution
under field inhomogeneities, chemical shifts and homonuclear/heteronuclear
couplings, the basis of heteronuclear decoupling.
Polarization transfer. Selective Population Inversion, INEPT and RINEPT,

sensitivity enhancement and spectral editing.
Text Books:

Press, 1983.
2. P. F. Bernath, Spectra of Atoms and Molecules, 2nd Edition, Oxford
University Press, 2005.
3. E. B. Wilson, Jr., J. C. Decius and P. C. Cross, Molecular Vibrations: The
Theory of Infrared and Raman Spectra, Dover Publications, 1980.
4. W. Demtroder, Molecular Physics, Wiley-VCH, 2005.
5. J. A. Weil and J. R. Bolton, (Eds), Electron Paramagnetic Resonance:
Elementary Theory and Practical Applications, Second Edition, Wiley
Interscience, John Wiley & Sons, Inc., 2007.
6. A. E. Derome, Modern NMR Techniques for Chemistry Research, Pregamon,
1987.
7. C. P. Slichter, Principles of Magnetic Resonance, Third Edition, Springer-
Verlag, 1990.
8. T. C. Farrar and E. D. Becker, Pulse and Fourier Transform NMR, Academic
Press, New York, 1971.
37
CY6019: Modern Synthetic Methodology in Organic Chemistry
(Department Elective-I)

3 6 9
Course Objectives: To learn various organic reactions and reagents used in them
as tools applied in the art of organic synthesis. To learn retrosynthetic approach
towards organic synthesis.
Use various reagents and organic reactions in a logical manner in organic synthesis.
Use retrosynthetic method for the logical dissection of complex organic molecules
and devise synthetic methods
Course Contents:
Oxidation: Metal based and non-metal based oxidations of alcohols (chromium,

manganese, silver, ruthenium, DMSO, and hypervalent iodine). (b) Peracids
oxidation of alkenes and carbonyls. (c) Alkenes to diols (manganese, osmium
based), alkenes to carbonyls with bond cleavage (manganese, ruthenium, and lead
based, ozonolysis), and alkenes to alcohols/carbonyls without bond cleavage
(hydroboration-oxidation, Wacker oxidation, and selenium based allylic oxidation).
(d) Asymmetric epoxidations (Sharpless, Jacobsen, and Shi epoxidations) and
Sharpless asymmetric dihydroxylation.
Reduction: (a) Catalytic homogeneous and heterogeneous hydrogenation, Wilkinson

catalyst. (b) Metal based reductions using Li/Na in liquid ammonia, sodium,
magnesium, zinc, titanium, and samarium. (c) Hydride transfer reagents: NaBH4, L-
selectride, K-selectride, Luche reduction, LiAlH4, DIBAL-H, Red-Al, Trialkylsilanes,
and Trialkylstannane. (d) Enantioselective reductions (Chiral Boranes, Corey-Bakshi-
Shibata) and Noyori asymmetric hydrogenation.
Modern Synthetic Methods: (a) Baylis-Hillman reaction, Henry reaction, Kulinkovich

reaction, Ritter reaction, Sakurai reaction, Brook rearrangement, Tebbe olefination.
(b) Metal mediated C-C and C-X coupling reactions: Heck, Stille, Suzuki, Negishi
and Sonogashira, Nozaki-Hiyama, Buchwald-Hartwig, Ullmann coupling reactions,
directed ortho metalation. (c) Stereoselective synthesis of tri- and tetra-substituted
olefins, Synthetic applications of Claisen rearrangement, ene reaction (metallo-ene,
Conia ene).
Construction of Ring Systems: (a) Different approaches towards the synthesis of

three, four, five, and six-membered rings. (b) Pauson-Khand reaction, Bergman
cyclization; Nazarov cyclization, cation-olefin cyclization and radical-olefin
cyclization, inter-conversion of ring systems (contraction and expansion). (c)
Construction of macrocyclic rings and ring closing metathesis.
38
Retrosynthetic Analysis: Basic principles and terminology of retrosynthesis,
synthesis of aromatic compounds, one group and two group C-X disconnections,
one group C-C and two group C-C disconnections, amine and alkene synthesis,
important strategies of retrosynthesis, functional group transposition, important
functional group interconversions Protecting groups: Protection and deprotection of
hydroxy, carboxyl, carbonyl, carboxy amino groups and carbon-carbon multiple
bonds; chemo- and regioselective protection and deprotection; illustration of
protection and deprotection in synthesis.
Text Books:
1. W. Carruthers, Modern Methods of Organic Synthesis, Cambridge University

Press, 1996.
2. L. Kuerti and B. Czako, Strategic Applications of named Reactions in
Organic Synthesis, Elsevier Academic Press, 2005.
3. J. Clayden, N. Greeves, S. Warren and P. Wothers, Organic Chemistry,
Oxford University Press, 2001.
4. F. A. Cary and R. I. Sundberg, Advanced Organic Chemistry, Part A and B,
5th Edition, Springer, 2009.
5. M. B. Smith, Organic Synthesis, 2nd Edition, 2005
6. S. Warren, Organic Synthesis, The disconnection Approach, John Wiley &
Sons, 2004.
7. J. Tsuji, Palladium Reagents and Catalysts, New Perspectives for the 21st
Century, John Wiley & Sons, 2003.
8. I. Ojima, Catalytic Asymmetric Synthesis, 2nd edition, Wiley−VCH, New York,
2000.
9. R. Noyori, Asymmetric Catalysis in Organic Synthesis, John Wiley & Sons,
1994.
39
CY6023: New Methods and Strategies in Organic Synthesis
(Department Elective-II)

3 6 9
Course Objectives: To learn various organic reactions and reagents used in them
as tools applied in the art of organic synthesis. To learn retrosynthetic approach
towards organic synthesis.
Use various reagents and organic reactions in organic synthesis
Use retrosynthetic method for the logical dissection of complex organic molecules
and devise synthetic methods
Course Contents:
Chemo-, regio- and stereoselective functional groups interconversions; oxidation and

reduction processes and their synthetic utility; metal-free oxidation (boron-, peroxide-
, sulfur-, iodine-based) and metal-based (Ru-, Cr-, Mn-, Os-, Pd-) reagents; transfer
hydrogenation; enantioselective oxidation and reduction processes.
Strategic carbon-carbon and carbon-heteroatom bonds formation; carbon-carbon

multiple bonds construction processes and corresponding named reactions;
functional group transposition; conjunctive reagents; construction of cyclic
frameworks; fused and spirocyclic systems.
Domino/Cascade reactions: principles and advantages; rationalization with examples

of radical, anionic, cationic, and pericyclic domino/cascade processes.
Metal catalyzed/promoted and metal-free cross-coupling and annulation reactions:

Pd-, Cu-, Ni-, Fe-, Co-, Ru-catalyzed reactions; concept of C–H bond
activation/functionalization.
Strategic bond disconnection, disconnection approach towards small molecules and

natural products; protection and deprotection of oxygen and nitrogen containing
common functional groups; protecting group free organic synthesis.
40
Text Books:
1. W. Carruthers, Modern Methods of Organic Synthesis, Cambridge University

Press, 1996
2. L. Kuerti and B. Czako, Strategic Applications of named Reactions in

Organic Synthesis, Elsevier Academic Press, 2005
3. F. A. Cary and R. I. Sundberg, Advanced Organic Chemistry, Part A and B,

5th Edition, Springer, 2009
4. J. Clayden, N. Greeves, and S. Warren, Organic Chemistry, Oxford University
Press, 2nd Edition, 2012
5. L. F. Tietze, G. Brasche, and K. Gericke, Domino Reactions in Organic
Synthesis, Wiley, 2006
6. Roderick Bates, Organic Synthesis using Transition Metals, 2nd Edition,
Wiley, 2012
7. George S. Zweifel and Michael H. Nantz, Modern Organic Synthesis: An
Introduction, W. H. Freeman Publisher, 2007.
8. S. Warren, Organic Synthesis, The disconnection Approach, John Wiley &
Sons, 2004.
41
Choice Based Learning: Project
M. Sc. Project provides adequate training in conducting cutting edge research in the
areas of modern chemistry. Those students who wish to take up research as a
career may want to utilize this option. All students are encouraged to register for this
course.
The projects are offered by the faculty of Department of Chemistry, individually or

through collaboration with faculty of any other department in the Institute. In any
case, the main guide will always be a faculty from Department of Chemistry.
Students are free to interact with all faculty members of the department at the end of
the second semester to decide the project in which they would like to work.
The total credit of the course is 27 and it is spread through the third and fourth
semesters (9 and 18, respectively). Please refer the credit structure given in page 4.
Students engaged in research project from the beginning of 3rd semester will be
subjected to Mid-Term evaluation at the end of 3rd semester.
(a) Students with satisfactory performance will continue with their research project
in 4th semester, along with 3 electives of their choice, as their course work.
(b) Students with unsatisfactory performance and recommended for discontinuation

of the research project, will have to take 6 elective courses during the 4th
semester
(c) For any reason, if a student wishes NOT to take the project, she/he can do so
by registering to a total of 6 electives in the fourth semester.
42
Choice Based Learning: Electives
Department of Chemistry offers a number of electives to promote choice based

learning through the Program.
During the third semester, students elect one of the following two courses:
CY6019: Modern Synthetic Methodology in Organic

Chemistry (Department Elective-I)
Or
CY6023: New Methods and Strategies in Organic Synthesis

(Department Elective-II)
As mentioned in page number 42, students who take up the project course will have
to register for three more electives in the fourth semester. Chemistry office will
provide the list of elective courses offered every semester.
Students with un-satisfactory performance in the project will have to dis-continue the
project at the end of 3rd semester and they should take six elective courses in the 4th
semester.
Students who do not take up the project have to register for six elective courses in
the fourth semester.
43
ELECTIVE COURSES
CY 6101 - Magnetic Resonance Imaging
Introduction to Magnetic Resonance - Principles of Spatial encoding in Magnetic

Resonance - application of magnetic field gradients - Larmor frequency as a function
of position - frequency encoding - the generation of profiles in NMR and ESR
experiments run in the presence of gradients
Combination of frequency encoding with phase encoding for 2D imaging; ‗field of

view‘ in phase and frequency directions; the basic Fourier imaging experiment (‗spin
warp imaging‘) - gradient echoes; spin echo imaging; chemical shift selective
imaging
Reciprocal space (k space) description of imaging experiments - parallel, radial and

single pass raster techniques
Slice selection for 2D imaging - shaped pulses and slice profiles; slice thickness as a
function of selective pulse bandwidth and slice gradient; gradient trimming for
magnetization refocusing; multiple slice selection
3D Fourier imaging with two phase encode gradients; Echo Planar
Imaging Metabolite imaging; Diffusion weighted imaging; flow imaging
Materials and in vivo applications
Multiple Quantum (mq) imaging - point scan in k space with phase encoding alone;
combination of mq phase encode with sq frequency encode for line scans in k space;
applications to polymers, solution state and lyotropics
Spectral-Spatial imaging - chemical shift imaging (csi); mq-csi
NMR Imaging of solids - stray field imaging (STRAFI); projection reconstruction

imaging
CW ESR imaging
Volume selective spectroscopy
Text Books:
1. P. Mansfield and P. Morris, ―NMR Imaging in BioMedicine‖, Academic Press, NY

(1982)
2. P.T. Callaghan, Principles of NMR Microscopy, Oxford (1991/1994)
3. R. Kimmich, NMR Tomography, Diffusometry, Relaxometry, Springer (1997)
4. B. Blümich, NMR imaging of materials, Oxford (2000)
44
CY 6102 - Advanced Bioinorganic Chemistry
Essential and trace metal ions in biology and their distribution, thermodynamic and
kinetic factors for the presence of selected metal ions; bioligands- amino acids,
proteins, nucleic acids, nucleotides and their potential metal- binding sites; special
ligands - porphyrins, chlorin and corrin.
Enzymes- Nomenclature and classification, chemical kinetics, the free energy of

activation and the effects of catalysts kinetics of enzyme catalyzed reactions-
Michaelis-Menten constant- effect of pH, temperature on enzyme reactions, factors
contributing to the catalytic efficiency of enzymes.
O2 binding and activation by heme, non-heme and copper proteins – MMO & RNR,
tyrosinase; DβM, PHM, Cytochrome c oxidase.
Iron transport and storage proteins in bacterial and mammalian systems –

siderophores, transferrin, ferritin.
Electron transport proteins – redox properties, organic- redox protein cofactors –

FAD, NAD, FMN, ubiquinone; blue copper proteins, cytochromes, iron- sulfur
proteins – rubredoxin, ferridoxins, HIPIP; electron transport chain (ETC) in
respiration, nitrogen-fixation and photosynthesis.
Nitrogen-cycle enzymes: Mo in N, and S-metabolism by Mo-pterin cofactors and Mo-

Fe-cofactors. NOx reductases, sulfite oxidase, xanthine oxidase, nitrogenase, P and
M- clusters in nitrogenase, transition-metal-dinitrogen complexes and insights into N2
binding, reduction to ammonia.
Mn in photosynthesis and O2 evolution: Photosystem I and II – chlorophyll, oxygen

evolving complex (OEC), 4Mn-cluster and O2 evolution.
Non-redox enzymes with Mg, Zn, Ni: urease, peptidases and phosphatases and their
structure and function. Carbonic anhydrase and carboxy peptidase.
Applied bioinorganic chem–metals in medicine, anti-cancer agents–cisplatin,

radiopharmaceuticals (Tc), diagnostic (Gd in MRI) and therapeutic agents. Toxicity of
Hg, Cd, Pb and As and chelation therapy.
Text Books:
1. Principle of Bioinorganic chemistry – Lippard and Berg, Univ. Science Books,

1994.
2. Biocoordination chemistry – Fenton, Oxford chemistry primer, 1995.
3. Bioinorganic chemistry: Inorganic perspective in the chemistry of Life, Kaim and
Schwederski, 1994.
4. Inorganic chemistry – Shriver, Atkins, and Langford, 1994.
5. Bioinorganic Chemistry – Bertini, Gray, Lippard and Valentine Viva books Pvt.
Ltd. 1998.
45
CY 6103 - Chemistry of Crystalline Inorganic Solid State Materials
Synthesis, structure, properties, structure-property correlations and potential

applications of crystalline inorganic solid state materials.
Superconductors – (Ba,K)BiO3, Cuprates, LnFeAsO, MgB2, CaC6
CMR materials – La1-xSrxMnO3
Ferroic compounds – BaTiO3, PbTiO3, Bi4Ti3O12, SrRuO3
Photoluminescent materials – Lanthanide compounds Porous materials – zeolites, AlPO,

MeAlPO, SAPO.
Organic-inorganic hybrid materials – Ruddlesden-Popper (RNH3)2An-1MX3n+1 metal
halides, MOF compounds
Ionic Conductors – NASICON, AgI, NaAl11O17
Thermoelectric materials – NaxCoO2, AgSbTe2, CoSb3, Y14MnSb11
Compounds for intercalation and redox reactions – LiCoO2, LiVS2, NASICON,

Chevrel phases
Other relevant examples from recent literature
Text Books:
1. Rao, C.N.R.; Gopalakrishnan, J. New directions in Solid State

Chemistry; Cambridge University Press: Cambridge, 1997 (ISBN 0-
521-49907-0).
2. Cheetham, A.K. Solid state chemistry: compounds; Oxford University Press:
Oxford, 1992 (ISBN: 0198551665, 9780198551669).
3. Lalena, J.N.; Cleary, D.A. Principles of Inorganic Materials Design ; Wiley:
New
York, 2010 (ISBN: 978-0-470-40403-4).
4. Maier, J. Physical Chemistry of Ionic Materials: Ions and Electrons in Solids;
Wiley: New York, 2004 (ISBN: 978-0-470-87076-1).
5. Solid-state Chemistry of Inorganic Materials VI (SYMPOSIUM QQ AT THE
2006 MRS FALL MEETING); Curran Associates, Inc., 2007 (ISBN:
1558997962).
46
CY 6104 - Molecular Clusters
Introduction to molecular clusters
Main-group clusters: Geometric and electronic structure, three-, four- and higher
connect clusters, the closo-, nido-, arachno-borane structural paradigm, Wade-
Mingos and Jemmis electron counting rules, clusters with nuclearity 4-12 and
beyond 12. Structure, synthesis and reactivity.
Transition-metal clusters: Low nuclearity metal-carbonyl clusters and 14n+2 rule,

high nuclearity metal-carbonyl clusters with internal atoms. Structure, synthesis and
reactivity. Capping rules, isolobal relationships between main-group and transition
metal fragments, metal-ligand complexes vs heteronuclear cluster.
Main-group-Transition-metal clusters: Isolobal analogs of p-block and d-block

clusters, limitations and exceptions.
Clusters having interstitial main group elements, cubane clusters and naked or Zintl
clusters.
Molecular clusters in catalysis, clusters to materials, boron-carbides and metal-

borides.
Illustrative examples from recent literature.

Text Books:
1. D. M. P. Mingos and D. J. Wales; Introduction to Cluster Chemistry, Prentice Hall,

1990.
2. N. N. Greenwood and E. A. Earnshaw; Chemistry of elements, Second Edition,
Butterworth- Heinemann, 1997.
3. T. P. Fehlner, J. F. Halet and J-Y. Saillard; Molecular Clusters: A Bridge to solid-
state Chemistry, Cambridge University press, 2007.
4. B. D. Gupta and A. J. Elias; Basic Organometallic Chemistry: Concepts,
Synthesis, and Applications, Universities Press (India), 2010.
5. D. M. P. Mingos, Essential Trends in Inorganic Chemistry, Oxford, University
Press, 1998.
6. C. E. Housecroft, Metal-Metal Bonded Carbonyl Dimers and Clusters, Oxford
Chemistry Primers (44), Oxford, University Press, 1996.
47
CY 6105 - Supramolecular Chemistry
Definition of supramolecular chemistry. Nature of binding interactions in

supramolecular structures: ion-ion, ion-dipole, dipole-dipole, H-bonding, cation-p,
anion-p, p-p, and van der Waals interactions.
Synthesis and structure of crown ethers, lariat ethers, podands, cryptands,

spherands, calixarenes, cyclodextrins, cyclophanes, cryptophanes, carcerands and
hemicarcerands., Host-Guest interactions, pre-organization and complimentarity,
lock and key analogy. Binding of cationic, anionic, ion pair and neutral guest
molecules.
Crystal engineering: role of H-bonding and other weak interactions.
Self-assembly molecules: design, synthesis and properties of the molecules, self

assembling by H-bonding, metal-ligand interactions and other weak interactions,
metallomacrocycles, catenanes, rotaxanes, helicates and knots.
Molecular devices: molecular electronic devices, molecular wires, molecular

rectifiers, molecular switches, molecular logic.
Relevance of supramolecular chemistry to mimic biological systems: cyclodextrins as

enzyme mimics, ion channel mimics, supramolecular catalysis etc.
Examples of recent developments in supramolecular chemistry from current

literature
Text Books:
1. J.-M. Lehn; Supramolecular Chemistry-Concepts and Perspectives (Wiley-VCH,

1995)
2. P. D. Beer, P. A. Gale, D. K. Smith; Supramolecular Chemistry (Oxford University
Press, 1999)
3. J. W. Steed and J. L. Atwood; Supramolecular Chemistry (Wiley, 2000)
48
CY 6106 - Organometallic Chemistry for Organic Synthesis
Review of formalisms such as oxidation state, 18-electron rule, classes of ligands,

structure and bonding. Review of reaction mechanisms, ligand substitution, oxidative
addition, reductive elimination, migratory insertion, hydride elimination,
transmetallation, nucelophilic and electrophilic attack on the ligands coordinated to
metals.
Organo zinc and copper reagents, preparation using transmetallation, functionalized
zinc and copper reagents, synthetic applications in conjugate addition and allylic and
propargylic substitution reactions.Organo tin reagents, hydrostannation reaction and
synthetic utility of vinylstannanes and allylstannanes in addition and substitution
reactions. Organoboron and aluminium reagents, alkyl and aryl derivatives,
synthesis and examples of applications in C-C bond forming reactions.
Organotitanium and zirconium reagents, metallocene complexes in C-C bond
forming reactions. Addition to enynes and diynes, hydrozirconation, metallocycle
formation and their synthetic utility.
Metal (W, Cr, Rh, Ru, Mo) carbene complexes, Fischer, Schrock and Grubbs type
carbene complexes, comparison of their stability and reactivity, reactions of Fischer
carbene complexes and their synthetic utility, Dötz reaction, simple and cross
metathesis reactions, ring opening, ring closing metathesis in organic synthesis,
examples from macrocycles synthesis. Copper and rhodium based carbene and
nitrene complexes, cyclopropanation, Rh catalysed C-H insertion and aziridination
reactions including asymmetric version. Introduction to N-heterocyclic carbene metal
complexes. Metal (Fe, Cr, Mo, Ni, Co, Rh) carbonyl compounds in organic synthesis.
C-C bond forming. Cyclooligomerization of alkenes, enynes and alkynes, Vollhardt
reaction.Carbonylation and decarbonylation reactions and hydroformylation reaction.
Metal (Fe, Pd) ene, diene and dienyl complexes, metal complexes as protecting
groups, activation towards nucleophilic addition reaction and rules governing such
additions, synthetic utility. p-allyl palladium, nickel and iron complexes, synthesis and
their synthetic utility. Various Wacker type oxidation and cyclization reactions
including asymmetric version. Metal (Co, Zr) alkyne complexes, protection of triple
bond, C-C bond forming reactions such as Pauson-Khand reaction, alkyne
cyclotrimerization and oligomerization reaction. Metal (Cr, Fe, Ru) arene complexes,
synthesis and structure. Activation of arene nucleus and side chain. Nucleophilic
substitution and addition of arene. Metal (Rh, Ir) catalyzed C-H activation reactions
and their synthetic utility.
Text Books:
1. Schlosser, M., Organometalllics in Synthesis, A manual, John Wiley, New York,

1996.
2. Hegedus, L.S.; Transition metals in the synthesis of complex organic molecules,
second edition, University Science, Book, CA, 1999.
3. Astruc, D.; Organometallic Chemistry and Catalysis, Springer Verlag, 2007.
4. Davies, S. G.; Organotransition metal chemistry: Applications to organic
synthesis, Pergamon Press, New York, 1986.
49
CY 6107 - Heterocyclic Chemistry
Nomenclature and classification of heterocycles
Structure, preparation and reactions of a) heterocyclic analogues of cyclopropane,

cyclobutane, cyclopentadiene and benzene containing one or more heteroatoms
(azeridine, oxirane, thiirane, oxaziridine, azetidine, azetidinone, oxetane, oxetanone,
thietane, pyrrole, furan, thiophene, 1,2- and 1,3-azoles, triazoles, pyridine, pyryliums,
diazines, triazine and their oxy-derivatives); b) fused heterocycles containing one or
more heteroatoms (indoles, benzofurans, benzothiophene, benzanellated azoles,
quinolines, isoquinolines, benzopyrones)
Heterocycles in natural products, medicine and materials.
Text Books:
1. Joule, J. A. and Mills, K. Heterocyclic Chemistry, Fifth Edition, Wiley, 2010.

2. Gilchrist, T. L., Heterocyclic Chemistry, Prentice Hall, 1997.
3. Acheson, R. M. An Introduction to the Chemistry of Heterocyclic Compounds, 3rd
Ed, Wiley India Pvt Ltd, 2008.
4. Eicher, T.; and Hauptmann, S.; The chemistry of Heterocycles, Wiley-VCH,
Weinheim, 2003.
50
CY 6108 - Medicinal Chemistry
Concept and definition of Pharmacophore. Pharmacodynamics and

Pharmacokinetics – . Drug targets: enzymes and receptors. Competitive, non-
competitive and allosteric inhibitors, transition-state analogs and suicide substrates.
Nucleic acids as drug targets: reversible DNA binding agents, DNA alkylating agents
and DNA strand breakers. ADMET of drugs: Factors affecting Absorption,
Distribution, Metabolism, Elimination and Toxicity.
Drug Discovery, Design and Development. Structure-activity relationships: Strategies

in drug design. QSAR and combinatorial synthesis. Optimization of drug-target
interactions and access to drug targets. Pro-drugs and drug delivery systems.
Illustration of drug development through specific examples: a) Antibacterials:

sulfonamides and penicillins b) Antivirals: case studies with inhibitors of reverse
transcriptase (nucleoside reverse transcriptase- and non-nucleoside reverse
transcriptase inhibitors) and protease inhibitors. c) Anticancer agents: antimetabolite-
based approaches, those which affect signaling pathways or structural proteins such
as tubulin. Drug resistance, Drug synergism and combination therapy.
References:
1. Patric, G. L., An Introduction to Medicinal Chemistry. 3rd ed.; Oxford University

Press: 2005.
2. Silverman, R. B., The Organic Chemistry of Drug Design and Drug Action. 2nd
ed.; Academic Press: 2004.
3. Williams, D. A.; Lemke, T. L., Foye's Principles of Medicinal Chemistry. 5th ed.;
Wolters Kluwer Health (India) Pvt. Ltd.: 2006.
51
CY 6109 – Photochemistry
Principles and concepts: An overview of: Laws of photochemistry, Beer-Lambert law,

electronic energy levels, atomic and molecular term symbols, singlet-triplet state,
intensity and strength of electronic transition, selection rules for electronic transition,
Jablonski diagram and photophysical processes, Franck-Condon principle. Excited
state lifetime, steady state and time resolved emission, factors affecting excited state
energy: solvent effect, TICT.
Excited state kinetics, quantum yield expressions, excimer and exciplex, kinetics of
luminescence quenching: static and dynamic, Stern-Volmer analysis, deviation from
Stern-Volmer kinetics. Photoinduced electron transfer rates, free energy dependence
of electron transfer on rate, Photoinduced energy transfer, FRET, rate and efficiency
calculation of FRET.
Methods: Measurement of fluorescence and phosphorescence and lifetimes.

Introduction to time-resolved techniques for absorption and emission measurements,
detection and kinetics of reactive intermediates. Examples of low temperature matrix
isolation of reactive intermediates.
Reactions: Photochemistry of alkene, cis-trans isomerization, photocycloaddition

reactions of alkene, photochemical electrocyclic and sigmatropic reactions, di-pi-
methane rearrangment, electron transfer mediated reactions of alkene.
Photochemistry of carbonyl compounds, Norrish type I and type II reactions, enone
and dienone cycloadditions. Photochemistry of aromatic systems, electron transfer
and nucleophilic substitution reactions. Photochemistry of nitro, azo and diazo
compounds. Photochemistry involving molecular oxygen, generation and reactions of
singlet oxygen. Photo-fragmentation reactions (Barton, Hofmann-Loffler-Freytag)
Applications
Fluorescence based sensors – examples of molecular and supramolecular systems.

Conversion of solar energy to chemical and other forms of energies, solar
photovoltaic cell, basic principle and design of the cell.
52
References
1. Fundamental of Photochemistry, K. K. Rohatgi-Mukherjee, New Age International

(P) Ltd., New Delhi, 1986.
rd
2. Principles of Fluorescence Spectroscopy, 3 Ed., J. R. Lakowicz, Springer, New
York, 2006.
3. Fundamentals of Photoinduced Electron Transfer, G. J. Kavarnos, VCH
publishers Inc., New York, 1993.
4. Molecular Fluorescence: Principles and Applications, B. Valeur, Wiley-VCH
Verlag GmbH, Weinheim, 2002.
5. Modern Molecular Photochemistry of Organic Molecules, N. J. Turro, V.
Ramamurthy, J. C. Scaiano, University Science, Books, CA, 2010.
6. Photochemical Synthesis, I. Ninomiya, T. Naito, Academic Press, New York,
1989.
53
CY 6110 - Stereoselective Synthesis of Natural Products
Broad classification of natural products. Isolation, biosynthesis and stereo/enantio-

selective synthesis of representative examples from the domain of Alkaloids,
Steroids, Terpenes, Hormones, Pheromones, Macrolides, Penicillins and
Prostaglandins. Synthesis of lead molecules based on natural products for different
therapeutic areas.
References:
1. Classics in Total Synthesis by K. C. Nicolaou & E. J. Sorensen, VCH, 1996.

2. Classics in Total Synthesis II, K. C. Nicolaou & S. A. Snyder, VCH, 2003.
3. The Logic of Chemical Synthesis by E. J. Corey & X-M. Cheng
4. Natural Products Chemistry & Applications, Bhat, S.V.; Nagasampagi, B. A. &
Meenakshi, S Narosa Publishing House, 2009
5. Classics in Stereoselective Synthesis by Carreira, E. M.; Kvaerno, L, Wiley VCH,
2009
54
CY 6111 - Electron Spectroscopy
Photoelectric effect: Need for electron spectroscopy, basic principles of electron

spectroscopy, classification of various spectroscopic techniques,
history.Photoelectron spectroscopy: Electron energy analysis; photon sources -- UV,
X-ray, synchrotron; vacuum - angular dependence - cross section and its
determination; valence and core photoemission - Koopmans‘ theorem; final state
effects; photoelectron diffraction; band structure- holography- circular dichroism -
supersonic molecular beam spectroscopy - coincidence studies. Applications of
photoelectron spectroscopy – catalysis, surface structure. Size dependence of
electronic structureAuger electron spectroscopy: introduction - instrumentation -
classification of various transitions - quantification - applications.
Electron energy loss spectroscopy: Franck and Hertz experiment -- instrumentation -

selection rules-theory - studies on molecules - surface states - high resolution
spectroscopy - adsorption and catalysis –applications.
Related techniques: Inverse photoemission - multiphoton ionization - electron

momentum spectroscopy - photoionization-photodetachment - zero kinetic energy
photoelectron spectroscopy - spin resolved photoemission - recent advances in
instrumentation-brighter photon sources. Several of form of infra-red spectroscopy,
viz., transmission, diffuse reflectance (DRIFT), reflection-absorption (RAIRS) and
multiple internal reflection (MIR).
Text Books:
1. Stefan Hufner, Photoelectron Spectroscopy, Springer-Verlag, Heidelberg, 1995

2. P. K. Ghosh, Introduction to Photoelectron Spectroscopy, Wiley Interscience,
1983.
3. A. D. Baker and C. R. Brundle, Eds, Electron Spectroscopy, Vol. 1 - 4 Academic
Press, 1978.
4. H. Ibach, Electron Energy Loss Spectroscopy, Springer Verlag, 1992.
5. D. Briggs and M. P. Seah, Editors, Practical Surface Analysis, 2nd ed. vols 1 & 2,
Auger and x-ray photoelectron spectroscopy, John Wiley & Sons, 1990.
55
CY 6112 - Surface Chemistry and Catalysis
Surface phenomena: Structure of clean surfaces; Notation of surface structure;

Structure of adsorbate layers; Stepped surfaces; Surface relaxation and
reconstruction; Dynamics and energetics of surfaces.
Heterogeneous Catalysis: Adsorption isotherms, surface area, pore size and acid
strength measurements; Porous solids; Catalysis by metals, semiconductors and
solid acids; Supported metal catalysts; Catalyst preparation, deactivation and
regeneration. Model catalysts: Ammonia synthesis; Hydrogenation of carbon
monoxide; Hydrocarbon conversion.
Instrumental methods of catalyst characterization: Diffraction and thermal methods;

spectroscopic and microscopic techniques.
References:
1. A. Zangwill, Physics at Surfaces, Cambridge Univ. Press, 1988.

2. B. Gates, Catalytic Chemistry, Wiley, 1992.
3. A.W. Adamson, A.P. Gast, Physical Chemistry of Surfaces, Wiley, 1997.
4. J. M. Thomas and W.J. Thomas, Principles and Practice of Heterogeneous
Catalysis, Wiley-VCH, 1997.
5. K.W. Kolasinski, Surface Science: Foundations of Catalysis and Nanoscience,
Wiley, 2002.
6. D.K. Chakrabarty and B. Viswanathan, Heterogeneous Catalysis, New Age,
2008.
7. G.A. Somorjai, Y. Li , Introduction to Surface Chemistry and Catalysis, Wiley,
2010.
8. Physical chemistry of surfaces by Arthur W. Adamson 1990
9. Chemical kinetics and catalysis by R.I. Masel, Wiley-Interscience, 2001.
10. The chemical physics of surfaces by Roy S. Morrison, S. Roy, 1990.
11. An introduction to chemisorption and catalysis by metals", R.P.H. Gasser, 1985.
12. Modern techniques of surface science by D.P. Woodruff, T.A. Delchar,
Cambridge Univ. Press, 1994.
13. Introduction to Scanning Tunneling Microscopy by C. J. Chen, Oxford University
Press, New York, 1993.
56
CY 6113 - Chemistry of Macromolecules
Basic concepts - classification, nomenclature, molecular weights, molecular weight

distribution, glass transition, degree of crystallinity, morphology, and viscosity-
molecular weight, mechanical property - molecular weight relationships.
Molecular weights and Methods of determination, molecular weight distribution, size

and shape of macromolecules. Intrinsic viscosity, Mark-Houwink relationship.
Chain structure and configuration, conformation, size of an ideal chain (freely jointed
chain and other models), Real chains, Flory theory.
Thermodynamics of polymer solutions.
Molecular motion (self-diffusion, hydrodynamic radius, Rouse Model, Zimm Model,

entangled polymer dynamics and de Gennes reptation model).
Glass transition temperature – elementary theories and methods of determination.

Variation of glass transition with structure.
Rubber elasticity - concepts, thermodynamic equation of state. Elementary theories

of viscoelasticity (Maxwell, Voight).
Mechanisms and Methods of Polymerization - Step (condensation) polymerization -

Description - Reactivity Functional Groups - Kinetic and thermodynamic
considerations - Molecular weight distribution. Chain polymerization, controlled
radical polymerizations (INIFERTER, ATRP, RAFT, SET). Living Polymerizations.
Ziegler-Natta and metathesis polymerizations.
Selected Applications
Text Books:
nd
1. R. J. Young and P. A. Lovell, Introduction to Polymers, 2 Edition, Chapman and
Hall, 2002.
2. F. W. Billmeyer, Textbook of Polymer Science, 3rd Edition, John Wiley, 1994.
3. V. R. Gowariker, N. V. Viswanathan, Jayadev Sreedhar, New Age International
(P) Ltd, 2005.
4. G. Odian, Principles of Polymerization, Fourth edition, Wiley-Interscience, 2004.
5. L. H. Sperling, Introduction to Physical Polymer Science, Wiley- Interscience,
1986.
6. M. Rubinstein and R. A. Colby, Polymer Physics, Oxford University Press, 2003.
57
CY 6114 - Chemical and Electrochemical Energy Systems
Available energy options, their advantages and disadvantages. Environmental

effects, comparative evaluation of energy options and energy needs.
Fossil fuels: petroleum, natural gas and coal - Origin, processing and production of
value added products - available current conversion technologies.
Nuclear Energy: Principles of Fission - Fission reactors, U enrichment and

processing of spent fuels. Nuclear reactor kinetics and control - nuclear fusion -
magnetic and other confinement - evaluation of the option of nuclear energy.
Electrochemical power sources - theoretical background on the basis of

thermodynamic and kinetic considerations.
Primary cells - various types, especially magnesium and aluminium based cells -
magnesium reserve batteries.
Secondary cells: classification based on electrolyte type, temperature of operation on

the basis of electrodes - chemistry of the main secondary batteries - Batteries for
electric vehicles - present status.
Fuel cells - classification - chemistry of fuel cells - detailed description of

hydrogen/oxygen fuel cells - methanol - molten carbonate solid polymer electrolyte
and biochemical fuel cells.
Solar energy conversion devices - photovoltaic cells - photoelectrochemical cells -

semiconductor electrolyte junctions photocatalytic modes for fuel conversion process
- photobiochemical options.
Hydrogen as a fuel - production (thermal, electrolysis, photolysis and

photoelectrochemical) storage and applications of hydrogen storage.
Other methods of energy conversion: processes especially in the form of storage as

chemical energy.
58
Text Books:
1. C. A. Vincent Modern Batteries, Edward Arnold, 1984.

2. R. Narayanan and B. Viswanathan, Chemical and Electrochemical energy
systems, Orient Longmans, 1997.
3. K. Sriram, Basic Nuclear Engineering, Wiley Eastern, 1990.
4. A. S. J.. Appleby and F. K. Foulkes, Fuel cell Hand Book, Von Nostrand
Reinhold, 1989.
5. D. Linden, Hand book of batteries and Fuel cells, McGraw Hill Book Company,
1984.
6. T. Ohta, Solar Hydrogen energy systems, Peragamon Press, 1979.
7. M. Gratzel, Energy Resources through photochemistry and catalysis, Academic
Press, 1983.
8. T. Ohta, Energy Technology, Sources, Systems and Frontiers conversions,
Pergamon, 1994.
9. J. G. Speight, The chemistry and technology of petroleum, Marcel Dekker Inc.
(1980).
59
CY 6115 - Chemistry of the Earth’s atmosphere
Introduction to the Earth’s Atmosphere:
Evaluation of the Earth‘s atmosphere – Layers of atmosphere – Pressure and

Temperature variations – Scaling of atmospheric processes.
Role of Chemical Compounds on Ozone budget:
Chemical composition of the Earth‘s atmosphere – Compounds containing Sulfur,

Nitrogen, Carbon, Halogens – Atmospheric Ozone – Ozone loss – role of the
chemical compounds – Atmospheric lifetimes – Theories – Determination of the
lifetimes – Laser Induced Fluorescence Studies (LIF measurements) – Cavity Ring
Down method; Radicals in the Earth‘s atmosphere – Ozone generation – Global
warming – Global Warming Potential (GWP) – Ozone Depletion Potential (ODP)
Chemistry of Troposphere and Stratosphere:
Troposphere – Chemistry of hydroxyl radicals – Photochemical cycles of NO2, NO

and O3 – Chemistry of NOx and carbon monoxide – Methane – Tropospheric
reservoir molecules – H2O2, CH3OOH, HONO, PAN, Role of VOC and NO x in the
ozone formation – Chemistry of VOCs – sulfur compounds – nitrogen compounds;
Stratosphere – Chapman mechanism – HOx cycle – Halogen cycles – Antarctic

ozone hole – Polar stratospheric clouds – Heterogeneous stratospheric chemistry –
Global sulfur and carbon cycles – Role of H2O in both troposphere and the
stratosphere.
Atmospheric Radiation and Photochemistry:
Radiation – Terrestrial and solar radiation – Energy balance for Earth and
Atmosphere
– Radiative flux – Actinic flux; Photochemistry – Absorption of radiation by atmospheric
gases – Absorption by O2 and O3 – Photolysis rate as a function of altitude
– Photodissociation of O3, NO2.
Aerosols and Other Physical Processes:
Aerosols – formation – Size distribution – Chemical composition –

thermodynamics of aerosols; Nucleation – Classical theory of homogeneous
nucleation – Experimental measurement of nucleation rates – heterogeneous
nucleation; Wet and dry deposition.
60
Text Books:
1. Atmospheric chemistry and Physics by John H. Seinfeld, Spyros N. Pandis;

Second edition, John Wiley, 1997.
2. Introduction to Atmospheric Chemistry by Daniel J. Jacob, Princeton University

Press, 1999.
3. Introduction to Atmospheric Chemistry by Peter V. Hobbs, Cambridge University

st
Press, 1 edition, 2000.
4. Chemistry of Atmospheres: An Introduction to the Chemistry of the Atmospheres

of Earth, the Planets, and Their Satellites by Richard P. Wayne, Cambridge
rd
University Press, 3 edition, 1991.
61
CY 6116 - Advanced Solution Thermodynamics
Ideal and non-ideal solutions, activity and activity coefficients, mixing and excess
properties of liquid-liquid mixtures. Theories of solutions of electrolyte and non-
electrolyte liquids: van Laar theory, van der Waals theory, Scatchard-Hildebrand
theory, Lattice theory, Prigogine Cell theory, Flory equation of state theory,
Prigogine-Flory-Patterson theory, Extended Real Associated Solution model and
Kirkwood-Buff theory.
Modern experimental techniques: determination of vapour-liquid equilibrium by static

and dynamic methods, heat capacity and heat of mixing by calorimeters, and
determination of volumetric, transport, acoustic and optical properties of liquid-liquid
mixtures. Thermodynamic relations of excess Gibbs energy, excess entropy, excess
enthalpy, excess volume, viscosity deviation, excess heat capacity and excess
compressibility. Partial molar properties, their physical significance and methods of
their determination. Study of non-ideal behaviour of various types of solutions:
nonpolar + nonpolar, polar + nonpolar, polar + polar, and mixtures with hydrogen-
bond formation and charge transfer complexes; interpretation in terms of molecular
interactions.
Empirical and semi-empirical formulas, theoretical expressions, correlations, group

contribution methods and computational models for the prediction of thermodynamic
properties of liquids and liquid mixtures.
Text Books:
1. Prausnitz J. M., Lichtenthaler R.N., Azevedo E.G., Molecular Thermodynamic of

Fluid-Phase Equilibria, (Prentice Hall, 3rd edition, 1998).
2. Rowlinson J.S., Liquid and Liquid Mixtures, (Springer; 1st edition, 1995).
3. Acree W.E., Thermodynamic Properties of Nonelectrolyte Solutions, (Academic
Press, 1984).
4. J. Bevan Ott, Juliana Boerio-Goates, Chemical Thermodynamics: Advanced
Applications, (Academic Press, 1st edition, 2000).
5. Prigogine, The Molecular Theory of Solutions, (North Holland Publishing Co.
Amsterdam 1957).
6. Arieh Ben-Naim, Molecular Theory of Solutions, (Oxford University Press, USA,
2006).
62
CY 6117 - Advanced Optical Spectroscopy
Overview of basic concepts: Light-matter interaction, Einstein coefficients,

introduction to lasers, transition dipole moment, selection rules for electronic
transitions, Jablonskii diagram, fluorescence and phosphorescence, kinetics of
unimolecular and bimolecular processes.
Advanced concepts: Theory of nonradiative transitions, spin-orbit coupling and

singlet-triplet transitions, polarized light absorption and emission: fluorescence
anisotropy, solvation dynamics, energetics and dynamics of bimolecular processes
like excimer and exciplex formation, resonance energy transfer, mechanisms of
fluorescence quenching, introduction to non-linear spectroscopy.
Techniques and instrumentation: Uv-Vis spectrophotometry, steady-state fluorimetry,

lasers as excitation sources, time-resolved fluorimetry, transient absorption
spectroscopy, surface plasmon spectroscopy, evanescent wave spectroscopy,
multiphoton spectroscopy, single-molecule spectroscopy, fluorescence correlation
spectroscopy.
Applications: Microscopy (optical, phase-contrast, confocal, FLIM). Applications in

biology and analytical chemistry.
Text Books:
th
1. Modern Spectroscopy, J M Hollas, John Wiley & Sons, 4 Edn, 2004
2. Modern Optical Spectroscopy, William W Parson, Springer, Student Edn, 2009
3. Fundamentals of Photochemistry, K K Rohatgi-Mukhejee, Wiley Eastern Ltd,
1992
rd
4. Principles of Fluorescence Spectroscopy, J R Lakowicz, Springer, 3 Edn, 2006
5. Laser Spectroscopy- Basic concepts and instrumentation – W. Demtroder
rd
(Springer 3 edition, 2004)
63
CY 6118 - Experimental Methods in Chemistry
Vacuum and Gas Pressure: Concepts of vacuum (Low, medium, high and ultra-high
vacuum; vacuum pumps and gauges; pressure measurements; ); kinetic theory
concepts (molecular density; mean free path of particles in the gas phase; incident
molecular flux on surfaces; gas exposure; sticking coefficient; surface coverage;
variation of parameters with pressure).
Over layers and Diffraction: Two-dimensional lattice; reciprocal space; over layer
structure; low energy electron diffraction (LEED).
Imaging and Depth Profiling: Basic concepts in surface imaging; secondary electron
microscopy (SEM); secondary Auger microscopy (SAM); scanning probe microscopy
(SPM); scanning tunneling microscopy (STM); transmission electron microscopy
(TEM); surface imaging; depth profiling. Associated techniques of microscopy and
spectroscopy.
Chemical Analysis: Non-destructive techniques: Wavelength and energy dispersive

X-ray fluorescence spectroscopy (WDS and EDS); X-ray absorption spectroscopy
(XANES and EXAFS); secondary ion mass spectrometry (SIMS); temperature
programmed desorption (TPD); thermal desorption spectroscopy (TDS). Destructive
techniques:
Atomic absorption spectroscopy (AAS); inductively coupled plasma-atomic emission

spectroscopy (ICP-AES).
Electroanalytical Techniques: Voltametry; coulometry; amperometry; potentiometry;

polarography; electrolytic conductivity; impedance spectroscopy.
Separation Methods: Normal and reversed phase liquid chromatography (NP- & RP-
LC); Gas Chromatography (GC); GC-MS; High Performance Liquid Chromatography
(HPLC); Size-Exclusion Chromatography (SEC); Ion Chromatography (IC).
Reading assignments on: Quantitative measurements: Limit of detection, limit of

quantification, sensitivity, calibration, interferences, sampling; Laboratory practice,
laboratory automation.
64
Text Books:
1. R. Wiesendanger, Scanning Probe Microscopy and Spectroscopy, Cambridge

University Press, 1994.
2. Frank A. Settle, Handbook of instrumental techniques for analytical chemistry,
Prince Hall, New Jersey, 1997.
3. K. W. Kolasinski, Surface science: Foundations of catalysis and nanoscience,
John Wiley and Sons, West Susses, 2002.
4. D. A. Skoog, D. M. West, F. J. Holler and S. R. Couch, Fundamentals of
analytical chemistry. Brooks/ColeCengage learning, New Delhi, 2004.
th
5. P. Atkins and J. de Paula, Atkins‘ physical chemistry, 8 Ed., Oxford University
Press, New Delhi, 2008.
6. T. Pradeep, Nano: The essentials, McGraw-Hill Education, New Delhi, 2010.
nd
7. F. Scholz, Electroanalytical Methods, Springer, 2 Ed., 2010.
65
CY 6119 - Group Theory and Molecular Spectroscopy
The complete nuclear permutation and permutation – inversion group, molecular

symmetry groups, Double groups, point group symmetry, representation and
character tables. The molecular Hamiltonain and its symmetry. Nuclear spin
statistics. Examples of application of MS group to non-rigid molecules and molecular
complexes.
General formalism for molecular Hamiltonians in curvilinear coordinates –Podolsky

transformation, Echart-Sayvetz. Rotational – vibrational Hamiltonians with emphasis
on coupling terms for semirigid diatomic and polyatomic molecules. The Wilson –
Howard – Darling - Dennison and the Watson Hamiltonians. Contact transformation
and the derivation of effective rotational Hamiltonians for vibrational degrees of
freedom. Coriolis and centrifugal coupling. Advanced theory of line intensities for
infrared and Raman Spectra. Symmetry of ro-vibronic wave function and introduction
to vibrational – rotational spectra of non-rigid molecules and molecular complexes
Text Books:
1. Bunker, P.R. and Per Jensen, Molecular Symmetry and Spectroscopy, NRC
Press, Ottawa, Canada, 1998.
2. Wilson, Jr.E.B., Decius, J.C. and Cross, P.C., Molecular vibrations, Dover,New
York, 1980
3. Allen, Jr.H.C and Cross,P.C., Molecular Vib-Rotors: The Theory and Interpretation of
High Resolution Infrared Spectra, Wiley, New York, 1963.
4. Papousek, D. and Aliev, M.R. Molecular Vibrational-Rotational spectra, Elsevier,
1982.
5. Bishop,D.M., Group Theory and Chemistry, Dover, New York, 1993.
6. Bhagavantam, S. and Venkatarayudu, T., Theory of Groups and its applications
to Physical Problems, Academic Press, New York, 1969.
66
CY 6120 - Molecular and Statistical Reaction Dynamics and
Scattering Statistical dynamics:
Transition state Theory – Thermodynamics formulation; micro-canonical and

variational transition state theory; flexible transition states. Unimolecular reaction
dynamics, RRK and RRKM models, thermal activation, density of state. State
preparation and intra molecular vibration energy distribution; stochastic master
equation approach dynamical approaches to unimolecular reaction rates.
Electron transfer reactions, Marcus model. Statistical density operator for molecular
states and the equations of motion for chemical system; Chemical reactions in
solutions, diffusion equation, Kramer‘s and Grote –Hynes models. Quantum theory
of reaction rates – flux-flux correlation function approach. Kubo formalism Quantum
transition state theory.
Molecular dynamics:
Potential energy surface, bimolecular reaction, elementary quantum dynamics.

Microscopic reversibility and detailed balance. Different forms for intermolecular
potentials. Statistical sampling for simulations. The Metropolis Monte Carlo method;
finite difference methods such as verlet algorithm and predictor-corrector methods.
Introduction to quantum Monte Carlo. Procedure. Introduction to time-correlation and
autocorrelation functions.
Molecular Scattering (elementary aspects only):
Bimolecular collisions, collision number two-body classical scattering. Cross

sections, intermolecular potentials, import parameter principle of microscopic
reversibility. Quantum theory of scattering: particles in central potentials partial
waves, Born approximation optical theorem. Formal time independent scattering
theory. The S matrix. The Lippmann – Schwinger equation – for structureless
particles. Rate of change of observables, collision rates in ensembles and the
relaxation equation. The wave (Moller) operator and time dependent collision theory,
time reversal and reciprocity
67
Text Books:
1. Steinfeld, J. I., Francisco, J.S. and W.L., Chemical Kinetics and Dynamics,
Prentice Hall, New Jersey, 1998.
2. Baer, T and Hase, W.L., Unimolecular Reaction Dynamics: Theory Experiments,
Oxford University Press, Oxford, 1996.
3. Allen, D.J. and Tildesley, M.P., Computer Simulation in Liquids, Oxford University
Press , U.S.A., 1996.
4. Haile, J.M., Molecular Dynamics Simulations, Wiley, U.S.A., 1997.
5. Taylor, J.R., Scattering Theory: The Quantum Theory of Non-relativistic
Collisions, Dover, New York, 2006.
6. Levine, R.D., Molecular Reaction dynamics, Cambridge University Press, 2006.
7. Levine, R.D., Quantum Mechanics of Molecular Rate Processes, Dover, New
York, 1999.
8. W.H. Miller, in Dynamics of Chemical Reactions, ed.R.E. Wyatt, Marcel-Dekker,
U.S. A., 1998.
68
CY 6121 - Advanced Electronic Structure and Density Functional
Theory for Molecules
The Hartree – Fock method, derivation and interpretation of HF equations, Roothaan

equations. Basis sets – Gaussian and Slater type orbitals Independent electron pair
approximation, coupled cluster approximation, cluster expansion of a wave function.
Configuration interactions. Many body approach Moller – Plesset perturbation theory.
Diagrammatic representation, one particles perturbation. Static electric and magnetic
properties of molecules and multiple expansions.
Density matrices, reduced density operators, Thomas – Fermis model, Hobenberg –

Kohn theorem. Chemical potential. Hardness and softness, Kohn – Sham method –
basic principles, local density and Xa approximation, spin density functional and local
spin density approximation. Exchange correlation energy-functional. Introductory
account of popular functionals – B3LYP and MPW1PW91.
Simple applications of density functional theory for electronic structure.

Or
Electrons in the periodic lattice. Bloch states and Wannier functions.
Dynamics of interacting quantum spin systems in the presence of external fields –

Ising and Heisenberg Hamiltonians. Theory of Ferromagnetism. Quantum phase
transitions.
Text Books:
1. Szabo, A. and Ostlund, N.S., Quantum Chemistry, Dover, New York 1996.
2. Helagaker, T., Jorgenson, P. nad Oslen. J. Molecular Electronic Structure
Theory, John Wiley & Sons, New York, 2000.
3. Cook, D.B., Handbook of Computational Quantum Chemistry, Dover, New York,
2005.
4. Parr, R.G. and Yang, W. Density Functional Theory of Atoms and Molecules,
5. Mc Weeny, R., Methods of Molecular Quantum Mechanics, Academic Press, San
Diego, 2001.
6. Koch, W.C. and Holthausen, M.C., A Chemist‘s Guide to Density Functional
Theory, Wiley-VCH, Germany, 2000
7. Aurerbach, A. Interacting Electrons and Quantum Magnetism, Springer, 1994.
8. Mattis, D.C., Theory of Magnetism, World Scientific, Singapore, 2006
9. Van Vleck, J. H., theory of Electric and Magnetic Susceptibilities, Oxford, U.S.A.,
1932
69
CY 6122 - Numeric Methods for Computational Chemistry
Programming Tools:
Introduction to C Programming:
Variables and arithmetic expressions, Symbolic Constants, Input and Output, Arrays
and functions, Data types, arithmetic, relational and logical operators, simple control-
flow statements, classes and modules and ability to write small programs in C for
computations such as function evaluation and elementary linear algebra.
Or
Introduction to FORTRAN programming:
Constants and variables, arithmetic, input and output statements, control statements
(Do, Go To If statements) , arrays, subprograms (Functions and subrountines),
modules and ability to write small programs for computations such as function
evaluation and elementary linear algebra.
Numerical Analysis:
Numerical interpolation, Polynomial and cubic spline interpolation, extrapolation of

data. Numerical first and second derivatives, error analysis and Richardson‘s
method.
Non-linear equations and roots of polynomials, Newton-Raphson method, secant

method and Bairstow method. Numerical integration: Gaussian quadrature—Gauss-
Hermite and Gauss-Legendre intervals; applications form quantum chemistry with
Gaussian orbitals
Linear algebra: Householder reduction and LU decompositions, matrix inversion,

determinant evaluation and eigenvalues and eigenvectors of hermitian (complex)
and symmetric (real) matrices. Iterative methods for large-scale eigen value
problems – Lanczos recursion, Arnoldi algorithm and Davidson‘s method. Or Fast
Fourier transform, Fourier transform of real data in two and three dimensions.
Introduction to finite basis representation and discrete variable. Simple applications
from computational chemistry and spectroscopy.
70
Text Books:
1. Press, W.H., Teukolsky, S.A., Vetterling W.T.and Flannery, B.P., Numerical

Recipes; The Art of scientific Computing, Cambridge University Press, New York,
2007.
2. Lanczos, C., Applied Analysis, Dover New York, 2010.
3. Koonin, S.E. and Meredith , D.C., Computational Physics , Fortran Version,
Version, Westview Press, U.S.A., 1998.
4. Kerninghan, B.W. and Ritchie, D.M., The C Programming Language, Prentice
Hall, New Jersey, 1988.
5. Rajaraman , V., Computer Programming on Fortran 90 and 95, Prentice-Hall of
India, New Delhi, 2006.
6. Light, J.C. and Carrington Jr., T., Discrete Variable Representations and Their
Utilization, Advances in Chemical Physics, Volume 114, pp 263-310, 2000.
71
CY 6998 - Electrochemical Approaches to Functional Supramolecular Systems
Objectives:
The course embodies a combined approach of supramolecular chemistry with

electrochemistry that has produced a wealth of interesting functions and devices and
their practical applications in energy conversion technology, advanced materials and
diagnostics. The objective of the course is to bring forth the current electrochemical
research applied to multi-component chemical systems with a special attention to
properties and functions. The course, structured for ~ 40 lectures during an even
semester, will cater to Ph. D as well as M. Sc / M. Tech graduate students (in a
limited sense to B. Techs) who wish to explore the frontiers of electrochemistry with
materials and nanosciences.
The essential features of the syllabus are the following:
(1) Analytical electrochemistry

(2) Bio-electrochemistry
(3) Electrochemical materials science
(4) Electrochemical energy conversion and storage
Detailed Syllabus:
Fundamental Concepts in Analytical Electrochemistry
Mass transport, Linear diffusion, Fick’s laws and diffusion coefficient, The charged
interface, Potential step and potential sweep experiments, Reactions controlled by
rate of electron transfer and activated complex theory
Electrode Types and Study of Electrode Reactions:
Carbon electrodes, Semiconductor film electrodes, Microelectrodes, Ultra-micro

electrodes, Ion-selective electrodes, Porous electrodes and non uniform reaction
rates, Hydrodynamic/Rotating disk electrodes, Semiconductor electrodes and
electrical capacitance
Cyclic voltammetry in reversible, quasi-reversible and irreversible systems, Study of

reaction mechanisms, Surface modification in charge transfer and interfacial activity
Electron transfer in DNA and biosystems
Spectro-Electrochemical and Spectroscopic Techniques:
Impedance Spectroscopy, Scanning Electrochemical Microscopy, Electrochemical

AFM and STM, , Electrochemical Quartz Crystal Microbalance
Electrochemical Materials and Sensors:
Electroactive Fullerenes, Carbon Nanotubes, Biomolecules, Controlled Potential

Techniques, Electrochemical synthesis of nanomaterials, nanowires and conducting
polymers, Functional nanoparticles as catalysts and sensors, MOSFETS and
ISFETS, Solid state molecular devices
72
Electrochemical Energy Systems:
Photo-electrochemistry, Monitoring photolytic intermediates, Electroluminescence

and devices and sensors, Electro - chemiluminescence, Digital simulation of
electrochemical problems, Sample BASIC programs
Fuel cells: Electrode materials, Diagnostic tools in fuel cell research, Determination
of injection efficiency and electron diffusion length under steady state condition,
Small-amplitude time-resolved methods, Organic solar cells
Recommended Books:
1. Allen J. Bard and Larry R. Faulkner, Electrochemical Methods: Fundamentals

and Applications, 2nd edition 2001, John Wiley & Sons
2. Allen J. Bard (Ed), Electroanalytical Chemistry, Vol.13, Plenum Press 1983
3. Joseph Wang, Analytical Electrochemistry, 3rd edition 2006, John Wiley & Sons
4. Paola Ceroni, Alberto Credi and Margherita Venturi (Ed), Electrochemistry of
Functional Supramolecular Systems, 2010, John Wiley & Sons
5. Kosuke Isutzu, Electrochemistry in Non-aqueous Solutions, Wiley – VCH Verlag
GmbH & Co. 2002
6. K. Kalyanasundaram (Ed), Dye-Sensitized Solar Cells, EPFL Press, 1st Edition
2010(ISBN 978-2-940222-36-0)
7. J. Newman, Electrochemical Systems, Wiley-Interscience, 3rd edition 2004
73
CY 6123 - Asymmetric Organic synthesis
Course Objectives: Learn various asymmetric transformations and employ such

reactions in asymmetric organic synthesis of important chiral molecules.
Learning Outcome: At the end of the course, the learners should be able to:
Apply asymmetric transformations in a logical manner for the synthesis of chiral

molecules.
Course Contents:
Stereoselective reactions: Classification, importance and advantages;

diastereoselective reactions.
Asymmetric synthesis: Importance, classification and principle; modes of

asymmetric induction
Metal catalyzed asymmetric enantioselective oxidation, reduction, C-C bond

forming reactions, allylic substitution, cyclization, and other important reactions.
Chiral organocatalysts including phase transfer catalysts and hydrogen-

bonding catalysts, and supported chiral catalysts.
Kinetic resolution, parallel kinetic resolution, dynamic kinetic resolution and dynamic
thermodynamic resolution.
Chiral poisoning, chiral activation, desymmetrization, nonlinear effect, autocatalysis,

auto induction, double diastereoselection and remote chiral induction in asymmetric
synthesis
Determination of optical purity using NMR, GC and HPLC techniques including

principles, determination of absolute configuration by NMR and X-Ray
crystallography.
Application of asymmetric synthesis in the industrially relevant molecules such as L-

DOPA, (S)-metolachlor, carbapenem and menthol.
Text Books:
1. Stereoselectivity in organic synthesis, G. Procter, Oxford Chemistry Primers,

2007.
2. Fundamentals of asymmetric catalysis, P.J.Walsh and M.C. Kozlowski, University
science books, USA, 2009.
3. Catalytic Asymmetric Synthesis, 3rd ed,Ed: I. Ojima, John Wiley & Sons, New
Jersey, 2010.
4. Comprehensive Asymmetric Catalysis I-III; Editors: Eric N. Jacobsen, Andreas Pfaltz,
Hisashi Yamamoto; Springer-Verlag Berlin Heidelberg, Germany, 1999.
5. Asymmetric Synthesis – The Essentials, Eds.: M. Christmann and S. Brase,
Wiley-VCH Verlag GmbH, Weinheim, 2007.
74
CY 6124- Organic Photochemistry: Principles and Applications
Course objectives: Learn the fundamental ideas of photochemical excitation/de-

excitation events, and the molecular events that can intervene at different levels and
their applications.
Predict the course of an organic photochemical reaction and identify the product
with the type of functional group present on the molecule
Apply photochemistry concepts, plan and program molecules for photochemical

application of specific interest
Appreciate the photochemical phenomena by light and be able to design and

practically carry out simple photochemical reactions
Course Contents:
Fundamentals – Energy and electronic spin states – spectroscopic transitions –

photophysical processes, fluorescence and phosphorescence – energy transfer and
electron transfer, and properties of excited states – reaction mechanisms
Experimental Techniques – Photochemistry of olefins, carbonyl compounds,
aromatic molecules – nitrogen containing compounds (nitro, azo, and diazo
compounds) – molecular oxygen – photofragmentation and elimination reactions –
photolytic deprotection and activation of functional groups – electron transfer
reactions – applications to organic synthesis
Supramolecular photochemistry – Photochemistry in organized and constrained

media
– Organic photoresponsive materials
Some applications in biochemistry, biology, medicine and technology.
Text Books:
1. Modern Molecular Photochemistry by N. J. Turro, University Science Books, US;

1991
2. Modern Molecular Photochemistry of Organic Molecules, N. J. Turro, V.
Ramamurthy, and J. C. Scaiano, University Science Books, US; 2010.
3. Organic Photochemistry by J. M. Coxon and B. Halton, Cambridge University
Press, New York;1974.
4. Organic Photochemistry: Principles and Applications by J. Kagan, Academic
Press, London; 1993.
5. Photochemistry and Photophysics by V. Balzani, P. Ceroni, and A. Juris, Wiley-
VCH, Verlag GmbH & Co; 2014.
75
CY 6125- Functional Organic Materials
Course objectives: Learn the basic theory and principles for the design of functional
organics, particularly, organic electronic, photonic and energy materials as well as
molecular machines.
Learning Outcome:
At the end of the course, the learners should be able to:
Express clearly the fundamental mechanism behind various functional devices
Correlate the design, structure and functional aspects of various organic molecules
Plan and design new organic molecules based on the acquired knowledge for a
specific function
Course Contents:
Organic Electronic Materials: Basic theory and design of Molecular wires,

Resistors, Diodes, Transistors/OFETs, and OLEDs - Introduction to various device
configurations and working principles
Organic Photonic Materials: Basic theory and design of molecules for Organic
solar cells – Various approaches and introduction to some device aspects –
Molecules for NLO and imaging – Molecular switches, Motors and Memories –
Chirooptical materials and Photorefractive materials
Organic Energy Materials: Basic theory and design of Organic Flow Batteries for
Energy Storage applications – High energy materials – Covalent Organic
Frameworks
Organic Molecular Machines: Types – Design, synthesis, and function – Examples
Miscellaneous Materials: Basic theory and design of materials for Organogels,

Organic Sensors and Logic Gates, Organic Magnets, Organic Superconductors,
Organic Thermoelectrics
76
Text Books:
1. Functional Organic Materials by T. J. J. Müller and U. H. F. Bunz, Wiley-VCH,

2007
2. Introduction to Organic Electronic and Optoelectronic Materials and Devices by
Sam-Shajing Sun, Larry R. Dalton, CRC Press, 2008
3. Organic Electronics Materials and Devices by S. Ogawa, Springer, 2015
4. Electronic Processes in Organic Semiconductors: An Introduction by A. Kohler
and H. Bassler, Wiley-VCH, 2015
5. Organic Optoelectronics by Wenping Hu, John Wiley and Sons, 2013
6. Molecular Machines by T. Ross Kelly, Topics in Current Chemistry (Springer),
262, 2005
7. A Journey Through the World of Molecular Machines by C. Davis, Create Space,
2010
8. Molecular Machines and Motors: Recent Advances and Perspectives by A. Credi,
S. Silvi and M. Venturi, Topics in Current Chemistry (Springer), 354, 2014
9. Redox-Flow Batteries: From Metals to Organic Redox-Active Materials by J.
Winsberg et al. Angew. Chem. Int. Ed. 2017, 56, 686-711.
77
CY 6126- Green Organic Synthesis: Principles and Applications
Course Objectives: Learn the importance of minimizing waste, saving power and
doing organic synthesis according to the principles of green chemistry
Learning outcomes: At the end of the course, the learners should be able to:
Create awareness for reducing waste, minimizing energy consumption in organic

synthesis.
Implement techniques of green synthesis in organic reactions
Course Contents:
Green Chemistry Definition, need for Green chemistry, evolution of Green

Chemistry, principles of Green Chemistry.
Classification of organic reactions under Green chemistry principles: a) Atom

economic and non-toxic byproduct reactions: rearrangements, addition reaction,
condensations, cascade strategies under catalysis, b) atom uneconomic reactions:
substitutions, eliminations, Wittig reactions, degradation reactions
Green Strategies and techniques for Organic Synthesis: use of Microwave,

Sonochemsitry, Ball mill technique, electrochemical reactions, photochemical
reactions,
Catalysis: Principles of various catalysis techniques in terms of Green Organic

Synthesis
i) Homogeneous, ii) Heterogeneous, iii) bio (enzyme) catalysis, iv) catalysis with
non-toxic metals (Ca, Fe, Co, etc.), v) solid supported catalysis, vi) metal
free/organocatalysis, vii) Visible light catalysis viii) phase transfer catalysis
Alternative/Green Solvents for Organic Synthesis i) Water, ii) Ionic liquids, iii)
Supercritical liquids (SCL), iv) Poly(ethylene glycol) (PEG), v) Fluorous biphasic
Solvents
Comparison of greenness of solvents

Understanding the role/effect of these solvents on organic reactions
Solvent Free Organic Synthesis
Reactions at Room Temperature
Applications of the Green strategies in Organic Synthesis
Comparing various organic reactions under classical conditions and Green
conditions.
78
Text Books:
1. Green Chemistry: An introductory text by Mike Lancaster, RSC publishing, 2nd

Edition, 2010.
2. Green Chemistry: Theory and Practice by Paul T. Anastas and John C. Warner,
3. Green Chemistry: Environment Friendly Alternatives by Rashmi Sanghi and M
M Srivastava, Narosa Publishing House, Delhi, 2003.
4. Strategies for Green Organic Synthesis, by V. K. Ahulwalia, Ane Books Pvt. Ltd.
1st Edition, 2012.
79
CY6127: Chemical Processes at Surfaces and Interfaces
Course objectives: To introduce the basic concepts of surface and interfacial

chemistry. The subject is very diverse and interdisciplinary in nature. The topics
cover the chemical processes that occur at solid-liquid, solid-gas and liquid-gas
interfaces. The spectroscopy and microscopy methods to study the interfacial
phenomena are also included in the syllabus for the benefit of chemistry, physics,
engineering, and biology students.
Course Outcomes:
(i) Understand concepts of solid-liquid, solid-gas, liquid-gas interfaces
(ii) Apply fundamental principles of chemistry to chemical processes occurring at
interfaces
(iii) Apply spectroscopic methods to study interfaces and interfacial phenomena
Course Contents:
Solids and solid surfaces : Crystalline surfaces, single crystal surface structures,
surface relaxation, clean and adsorbate induced surface reconstructions, bimetallic
and semiconductor surfaces, adsorbate overlayer structures and notations,
thermodynamics of solid surfaces, surface energy and defects, surface diffusion,
band structure of solids, Fermi energy and work function, density of states, quantum
wires, nanostructures, and semiconductor quantum dots.
Energetics and kinetics of chemisorption, adsorption isotherms, measurement of

heats of adsorption and isosteres, adsorption on porous materials, capillary
condensation phenomenon and hysteresis. Kinetics of catalytic reactions on
surfaces, structure sensitivity, chemisorbed molecular species on surfaces and
Blyholder model of chemisorption bond, surface reaction mechanisms, oscillatory
reactions. Friction and lubrication forces, polymer coated surfaces.
Spectroscopy methods to study solid surfaces, x-ray and UV photoemission

spectroscopies, Inverse photoemission, Auger spectroscopy, LEED structure
determination and RHEED, scanning probe microscopies (STM & AFM), Thermal
methods, vibrational spectroscopy (RAIRS & HREELS, SERS).
Liquids and liquid surfaces: microscopic picture of liquid surface, surface and
interfacial tension, Young-Laplace equation and its application, measurement of
surface tension, Kelvin equation and capillary forces, nucleation and growth of
aggregates, Ostwald ripening, surface excess and Gibbs adsorption isotherm.
Organized molecular assemblies, surfactants and detergency, films of insoluble
surfactants, Langmuir films and LB films, Langmuir trough, surface pressure-area
relationships, self-assembling structures, soluble and insoluble monolayers, contact
angle and wetting, capillary rise, dispersion, colloids, micelles (CMC), oil-water-
surfactant phase diagram, vesicles, microemulsions, aerosols, surfactant and lipid
membranes, liquid crystals, ionic liquids.
Electrode/electrolyte interface, electrochemical methods, cyclic voltammetry,

electrochemistry on single crystal surfaces, shape-dependent electrocatalysis,
semiconductor/electrolyte interface, spectroelectrochemistry.
80
Text Books:
1. Peter Atkins, J. De Paula, Atkins’ Physical Chemistry 9th edition, 2010

2. H. Kuhn, H.-D. Forsterling, D.H. Waldeck, Principles of Physical Chemistry,
Wiley 2nd edition, 2009
3. Physical chemistry – A molecular approach, D.A. McQuarrie and J.D. Simon,
1998
4. A.W. Adamson, A.P. Gast, Physical Chemistry of Surfaces, Wiley, 1997
5. G.A. Somorjai, Y. Li , Introduction to Surface Chemistry and Catalysis, 2nd
edition, 2010
6. H.-J Butt, K. Graf and M. Kappal, Physics and Chemistry of Interfaces, 3rd
edition, Wiley-VCH, 2013
Reference Books:
1. Catalysis : Principles and applications, Editors : B. Viswanathan, S.

Sivasanker, A.V. Ramaswamy, Narosa Publishers, 2002
2. I. Chorkendorff, J.W. Niemantsverdriet, Concepts of Modern Catalysis and
Kinetics, 2nd edition, Wiely-VCH, 2007
3. A. Zangwill, Physics at Surfaces, Oxford University Press, 1988
4. Jacob N. Israelachvili, Intermolecular and surface forces, 3rd edition, Elsevier-
Academic Press, 2011
81
CY6128: Computational Quantum Chemistry and Molecular Simulations
Course Objectives:
 Introduce state-of-the-art molecular level computational methods using open

source and commercial codes developed and used by researchers in
chemical sciences worldwide.
 To provide hands-on training in the use of standard computer codes for a few
selected topics in organic, inorganic, materials and physical chemistry.
 To provide hands-on training in molecular dynamics that would help the
students use molecular modeling in protein-protein, protein-ligand and DNA-
ligand interactions and other biomolecular simulations.
Course Outcomes:
 Students will be able to write simple programs/use existing free software

codes in numerical linear programming package known as EISPACK for
diagonalization of matrices, calculation of simple integrals using quadratures
and do curve-fitting experimental data for specific least-squares models.
 Students will be able to use standard features of Gaussian 16 for calculating
molecular structures, energies and spectroscopic properties of simple
compounds important for a variety of applications
 Each student will perform one simulation/computation extensively, in his/her
own areas of interest as a project and submit the results.
Course Topics:
Introduction to Numerical methods:

 Newton-Raphson method.
 Matrix diagonalization and Householder algorithm.
 Numerical quadrature (Gaussian and Gauss-Hermite).
 Elementary concepts in parallel computing/programming.
Classical and Statistical Mechanics based Dynamics Simulations

 Definitions of ensembles, introduction to Monte Carlo Method, sampling,
Metropolis Algorithm, trial moves and application.
 Definition of force fields, energy expression and force field parameters.
 Introduction and simple molecular mechanics and molecular dynamics
computations using force fields. Basic introduction to AMBER, GROMACS
and LAMMPS
Wave Function and Density Functional Theory Based Methods

 Variational theorem. Review of HF-theory, electron correlation and
introduction to Post-HF methods.
 Basis sets, Slater orbitals, Gaussian orbitals and contraction.
82
 Geometry optimization, calculation of thermodynamic parameters, vibrational
frequencies and intensities, NMR and ESR parameters using elementary
examples and a few representative molecules using Gaussian 16.
Density Functional Theory:

 A formal definition of electron density, Thomas-Fermi Model.
 Hohenberg-Kohn theorem, Kohn-Sham method, Fermi and Coulomb Holes.
Introduction to local density and X-α method, Quest for approximate
exchange-correlation functional.
 LDA-GGA-Meta GGA-Hybrid DFT and their implementation in Gaussian using
a few sample molecules.
References
1. Understanding Molecular Simulations, D. Frenkel and B. Smit, second edition,
Elsevier, 2001.
2. Computer Simulation of Liquids, M. P. Allen and D. J. Tildesley, second
edition, Oxford University Press, 2017.
3. Exploring Chemistry with Electronic Structure Methods, J. B. Foresman and
Aeleen Frisch, Gaussian Inc., 2015
4. A Chemists’ Guide to Density Functional Theory, W. Koch & M. C.
Holthausen, Wiley-VCH, 2001.
5. Introduction to Computational Chemistry, Frank Jensen, third edition, Wiley,
2017.
6. Modern Quantum chemistry, A. Szabo & N. S. Ostlund, McGraw-Hill, 1961
edition reprinted by Dover Publications, 1989.
83
CY6129: Advanced Methods in Experimental Physical Chemistry
Course Objective: To introduce the student to a number of state−of−the−art

advanced research methods in physical chemistry, with regard to both the theoretical
foundations and the experimental methods that are necessary to pursue modern
experimental research in physical chemistry.
Course Outcomes:
Students should be able to:
Understand and Explain state−of−the−art advanced research methods in physical

chemistry
Use and interpret experimental data from sophisticated equipment used in physical
chemistry research
Thermal Properties of Chemical Systems: Principle, experimental measurement

technique and applications of Differential scanning calorimetry (DSC), Differential
thermal analysis (DTA), Thermomechanical analysis (TMA), Thermogravimetric
analysis (TGA) and Simultaneous thermal analysis - STA (TGA/DSC). Thermal
conductivity: Heat flow meter, Guarded hot plate method, Laser Flash (LFA) and
Xenon Flash (XFA) techniques for thermal conductivity and thermal diffusivity
measurements.
Transport Properties: Viscosity, glass capillary viscometer, rolling-ball viscometer

and rotational viscometer; Rheology, Rheometers to characterize the rheological
properties of materials, fluids, melts and solutions.
Electrochemical Methods: Voltammetry of reversible systems (Cyclic Voltammetry

and Rotating Disk Voltammetry, Effect of Mass Transport); Mechanism of Electrode
Processes (Steady-state Voltammetry, Chronoamperometry, and
Chronopotentiometry); Electron-transfer kinetics (Current-overpotential curves,
electron-transfer rates from voltammetry, Faradaic impedence).
X-ray diffraction and Rietveld analysis (Phase identification by X-ray diffraction,
determination of crystal structure, quantitative phase analysis and small angle
scattering). Scattering Methods, Particle Size Analysis (light scattering, intrinsic
viscosity, x-ray and neutron scattering), gel permeation chromatography and
relationship with particle size; zeta potential.
Examination of morphology of condensed phase using advanced microscopy (Kelvin

Probe Microscopy, Environmental SEM, Cryo-TEM, Energy Dispersive X-ray
Analysis).
Fluorescence spectroscopy, steady-state and time resolved spectroscopy,

fluorescence and confocal imaging. Cavity ring-down spectroscopy, Applications of
excimer lasers: reaction dynamics, photodissociation processes, and energies of
dissociation; Transition State Spectroscopy and Femtosecond Chemistry,
Time−integrated observation of Transition States of chemical reactions, Fast and
Ultra−fast laser spectroscopy, Time−resolved spectroscopic observation of
84
Transition States. Techniques in kinetics of radical reactions in gas phase such as
Laser induced fluorescence method.
Experimental Data Analysis, Correlation and Predictive Tools. Inspecting, cleansing,

transforming, and modeling the experimental data, data integration. Empirical and
semi-empirical formulas, correlations, group contribution methods and computational
models for the prediction of experimental data.
Any three out of the six methods/modules (thermal, transport, electrochemical, x-ray
diffraction, morphology, spectroscopy) shall be taught along with experimental data
analysis-prediction of experimental data.
Suggested Reading Materials: Relevant Chapters from the following Books
Experiments in physical chemistry. Joseph W. Nibler, Carl W. Garland, Keith J.

Stine, Judy E. Kim, McGraw-Hill Education, Boston, 2014.
Introduction to Thermal Analysis: Techniques and applications. Michael E.

Brown, Springer Netherlands, 2001.
Principles and Applications of Thermal Analysis. Paul Gabbott, John Wiley &
Sons, 2008.
Electrochemistry, 2nd Edition (Reprint 2010) by Philip H. Rieger, Chapman and
Hall.
Elements of X-ray Diffraction, 3rd Edition. B. D. Cullity and S. R. Stock, Pearson,

2001.
Scanning and Transmission Electron Microscopy: An Introduction. Stanley

L. Flegler, John W. Heckman, Karen L . Klomparens, Oxford University Press, 1993.
Methods in Physical Chemistry. Rolf Schaffer and Peter C. Schmidt. Wiley-VCH,

2012.
Fundamentals of Analytical Chemistry. Douglas A. Skoog, Donald M. West, F.
James Holler, Stanley R. Crouch, Cengage Learning, Edition 9, 2013.
Principles of Fluorescence Spectroscopy, J R Lakowicz, Springer, Edition 3,

2006.
Laser Spectroscopy. Basic concepts and Instrumentation. W. Demtroder. Third

edition 2004, Springer international edition.
85
Assessment and Evaluation
All courses will have two sessional assessments, followed by an end semester
examination. A minimum of 40% marks should be given to the sessional
assessments and the remaining marks should be given for the end semester
examination. The end semester examination will be of 3 hours duration.
In addition to several formative assessment techniques teachers use in the class

room to assess the learning, the usual process for all the courses offered in the MSc
program follow two sessional assessment tests, generally referred to as Quiz I and
Quiz II, followed by a test called End Sem Examination.
The dates for all examinations will be announced by Department of Chemistry, IIT
Madras in advance. Quiz and examination days are instruction free so as to enable
students to focus on the exam preparation.
The marks/grades for all courses will be discussed in a common platform called
‘class committee’. A description of the working of class committee is given in the next
page.
86
Class Committee and Students Feedback
Class committee is an academic body comprised of teachers and student

representatives. There will be separate class committee meetings for I year MSc
courses and II year MSc courses. Student representatives from the MSc batch for
the class committee will be selected in the beginning of the first semester.
Class committee will meet minimum three times during the semester: in the
beginning of the semester, after the quiz examinations and after the end semester
examination.
The marks/grades of students will be displayed/discussed during the meetings and

class committee chairperson request the concerned teacher to comment on
student’s performance, class conduct etc. The student representatives will provide
feedback on the course conduct during the discussion and suggest ways to improve
the learning environment.
Student feedback on course conduct plays a very important role in the class
committee meetings. The student representatives should collect the feedback from
all the students in the class regarding the conduct of each course and provide the
information during the class committee meetings. A collective discussion will be
facilitated by the class committee chairperson to identify solutions to address the
teaching-learning issues.
87
Opportunity for Doing Ph D @ IIT Madras
Upgrading M. Sc. to Ph. D. Program
Interested to join for a Ph. D. program in the number one engineering Institute in the
country?
The steps:
1. Qualifying CGPA is 8.00

2. CGPA will be computed at the end of 3rd semester and upgradation request can
be given by M. Sc. students after 3rd semester.
3. The upgradation will be for M. Sc and Ph. D. Dual degree.
4. The M. Sc. students have to complete all the M. Sc courses as per M. Sc
Curriculum and course requirement as per Ph. D. regulation and one/two special
departmental courses XX6999 and XX7999 (XX stands for department code)of
in lieu of M. Sc. project.
5. Comprehensive Viva Voce to be completed within three semesters after up-
gradation.
6. Exit option will be considered after 6th semester.
7. Students can exercise exit option (with M.Sc degree alone) after 6th semester
and have to meet the M. Sc. credit requirement of the respective departments.
8. M. Sc. degree will be awarded on successful submission on Ph. D. synopsis
9. The date of award of M. Sc. degree in the M. Sc. certificate shall be printed as
date of completion of M. Sc. course requirements for which, certificate of date of
completion of M. Sc. courses to be issued by the respective HoDs.
10. Other requirements for Ph. D. such as seminar, research proposal meeting,
defense etc remains the same as per Ph. D. regulations.
88
Contact Details
Faculty Advisors, M. Sc. Program*

and (or)
Head, Department of Chemistry
Indian Institute of Technology Madras
Chennai - 600 036
Phone: (044) 2257 4200
Fax number: (044) 2257 4202
E-mail: cyoffice@iitm.ac.in
*Contact CY office to know the names of the faculty advisors for the current
academic year
89

M. Sc. Curriculum: Department of Chemistry Indian Institute of Technology Madras July 2017

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M. Sc.

 A Note from the Curriculum Committee

 Semester-wise Course Details

 Choice based Learning: Project

 Choice based Learning: Electives

 Elective Course Details

 Assessment and Evaluation

 Class Committee and Students Feedback

 Opportunity for Doing Ph D @ IIT Madras

Wishing you an academically fruitful stay at IIT Madras!

Indrapal Singh Aidhen-Chairman

Members: S. Sankararaman, K. Mangala Sunder, Dillip K Chand and Edamana

Semester I Semester II Semester III Semester

CY5017 10 CY5018 9 CY6017 9 Project 18

CY5019 9 CY5020 9 CY6019 (E) 9

CY5011: Transition Metal and Bioinorganic Chemistry

Class Hours Expected Learning Hours by Total Credit

Course Objectives: The learners should be able to apply theories of chemical

Identify the principles, structure and reactivity of selected coordination complexes

Interpret their electronic spectra and magnetic properties.

Utilize the principles of transition metal coordination complexes in understanding

Transition Metal Chemistry: Structure, bonding and properties of transition metal

Electronic Spectra - UV-Vis, charge transfer, colors, intensities and origin of

Reaction mechanisms - substitution reactions in octahedral and square planar

Bioinorganic Chemistry: Transition metals in biology - their occurrence and function,

Electron transfer proteins - active site structure and functions of ferredoxin,

Metals in medicine - therapeutic applications of cis-platin, transition metal radio-

1. M. Weller, T. Overton, J. Rourke and F. Armstrong, Inorganic Chemistry,

2. J. E. Huheey, E. A. Keiter, R.L. Keiter and O. K. Mehdi, Inorganic

3. F. A. Cotton, G. Wilkinson, C. A. Murillo and M. Bochmann, Advanced

4. C. E. Housecroft and A. G. Sharpe, Inorganic Chemistry, 4th Edition,

5. S. J. Lippard and J. M. Berg, Principles of Bioinorganic Chemistry, University

6. W. Kaim and B. Schwederski and Axel Klein, Bioinorganic Chemistry:

Class Hours Expected Learning Hours by Total Credit

Course Objectives: To learn and apply various concepts such as stereochemistry

Physical organic chemistry: Relationship between thermodynamic stability and rates

Conformational analysis: Introduction to conformational analysis, steric, electronic

Conformation and reactivity: steric and electronic effects in syn-elimination, E2

Stereoselectivity: Classification, terminology, principle of stereoselectivity, examples

1. F. A. Carey and R. A. Sundberg, Advanced Organic Chemistry, Part A:

Class Hours Expected Learning Hours by Total Credit

Calculate change in thermodynamic properties, equilibrium constants, partial molar

Solve problems based on Debye-Huckel limiting law. Calculate excess

Calculate the absolute value of thermodynamic quantities (U, H, S, A, G) and

Explain T3 dependence of heat capacity of solids at low temperatures (universal

Thermodynamics of mixtures: Thermodynamics of ideal and non-ideal solutions:

Introduction: Concept of ensembles, partition functions and distributions,

Ideal gases: Canonical partition function in terms of molecular partition function of

Real gases: Canonical partition function for interacting particles, intermolecular

Solids: Thermodynamics of solids - Einstein and Debye models. T3 dependence of

Credit Expected Learning Tutorial House Total Credit

Solve elementary model problems in quantum mechanics, particle in a potential-free

• Review of vectors and vector spaces, matrices and determinants, eigenvalues

• Solution of differential equations by power series method: solutions of Hermite

• Angular momentum, commutation relationships, basis functions and

• The time dependent Schrödinger equation. Co-ordinate and momentum space

1. E. Kreyszig, Advanced Engineering Mathematics, 5th edition, Wiley Eastern,

3. D. A. McQuarrie, Quantum Chemistry, University Science Books, 1983.