Nothing Special   »   [go: up one dir, main page]
Skip to main content
Springer Nature Link
Log in

Water dimer isomers: interaction energies and electronic structure

  • Original Paper
  • Published:
Journal of Molecular Modeling Aims and scope Submit manuscript

Abstract

The energetic and electronic structure of various water dimer isomers has been explored through DFT methodology. Six different possible water dimers come in two broad categories, planar and non-planar. In each of the categories, three distinct topologies (i) linear, (ii) ring and (iii) bifurcated, have been obtained. The linear dimer has the highest interaction energy, followed by the ring dimer and then comes the bifurcated dimer. For each of these type, a planar dimer having all six atoms organized in a single plane come very close to, but has a slightly higher energy than the corresponding non-planar counterpart. Bader’s atoms in molecules (AIM) theory, reduced density gradient (RDG) method and non-covalent interaction (NCI) analysis reveal that the electron density distribution among the interacting water molecules correlates exactly in the sequence of interaction energies of different isomers of water dimer.

Various possible water dimer isomers

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Subscribe and save

Springer+ Basic
$34.99 /Month
  • Get 10 units per month
  • Download Article/Chapter or eBook
  • 1 Unit = 1 Article or 1 Chapter
  • Cancel anytime
Subscribe now

Buy Now

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Fig. 1
Fig. 2
Fig. 3
Fig. 4
Fig. 5
Fig. 6

Similar content being viewed by others

References

  1. Eisenberg D, Kauzmann W (1969) The structure and properties of water. Oxford University Press, New York

  2. Willard AP, Chandler D (2014) The molecular structure of the interface between water and hydrophobic substrate is liquid-vapor like. J Chem Phys 141:18C519

    Article  Google Scholar 

  3. Angell CA, Rodgers V (1984) Near infrared spectra and the disrupted network model of normal and super cooled water. J Chem Phys 80:6245–6252

    Article  CAS  Google Scholar 

  4. Ludwig R (2001) Water: from clusters to the bulk. Angew Chem Int Ed 40:1808–1827

    Article  CAS  Google Scholar 

  5. Scheiner S (1994) Ab initio studies of hydrogen bonds: the water dimer paradigm, Annu Rev. Phys Chern 45:23–56

    Article  CAS  Google Scholar 

  6. Mukhopadhyay A, Cole WTS, Saykally R (2015) The water dimer I. Experimental verification. J Chem Phys Lett 633:13–26

    Article  CAS  Google Scholar 

  7. Mukhopadhyay A, Xantheas SS, Saykally R (2018) The water dimer II. Theoretical investigations. J Chem Phys Lett 700:163–175

    Article  CAS  Google Scholar 

  8. Bader RFW (1985) Atoms in molecules. Acc Chem Res 18:9–15

    Article  CAS  Google Scholar 

  9. Johnson ER, Keinan S, Sánchez PM, García JC, Cohen AJ, Yang W (2010) Revealing noncovalent interactions. J Am Chem Soc 132:6498–6506

    Article  CAS  Google Scholar 

  10. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery JJA, Vreven T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox JE, Hratchian HP, Cross JB, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacomb M, GillP MW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA (2004) Gaussian 03, Revision C.02. Gaussian, Inc., Wallingford CT

    Google Scholar 

  11. Lu T, Chen F (2012) Multiwfn: a multifunctional wavefunction analyzer. J Comput Chem 33:580–592

    Article  Google Scholar 

  12. Bader RFW (1991) A quantum theory of molecular structure and its applications. Chem Rev 91:893–928

    Article  CAS  Google Scholar 

  13. Kumar PSV, Raghabendra V, Subramanian V (2016) Bader’s theory of atoms in molecules (AIM) and its applications to chemical bonding. J Chem Sci 128(10)

    Article  CAS  Google Scholar 

  14. Espinosa E, Alkorta I, Elguero J, Molins E (2002) From weak to strong interactions: a comprehensive analysis of the topological and energetic properties of the electron density distribution involving X–HF–Y system. J Chem Phys 117:5529

    Article  CAS  Google Scholar 

  15. Espinosa E, Molins E, Lecomte C Hydrogen bond strengths revealed by topological analyses of experimentally observed electron densities. Chem Phys Lett 285:170–173

    Article  CAS  Google Scholar 

  16. Mayer I, Salvador P (2004) Overlap populations, bond orders and valences for ‘fuzzy’ atoms. Chem Phys Lett 383:368

    Article  CAS  Google Scholar 

  17. Politzer P, Murray JS (2019) Electrostatics and polarization in σ- and π-hole noncovalent interactions: an overview. Chem Phys Chem. https://doi.org/10.1002/cphc.201900968

  18. Politzer P, Murray JS (2019) An overview of strengths and directionalities of noncovalent interactions: σ-holes and π-holes. Crystals 9(1–15):165

    Article  CAS  Google Scholar 

Download references

Funding

Atish Dipankar Jana acknowledges the financial support from the department of Science, Technology and Biotechnology, Government of West Bengal, India, through the project no ST/P/S&T/16G-47/2017.

Author information

Authors and Affiliations

  1. Department of Physics, Behala College, Parnasree, Kolkata, 700060, India

    Sourav Ranjan Ghosh, Bhaswati Debnath & Atish Dipankar Jana

  2. Department of Physics, Heritage Institute of Technology, Kolkata, 700107, India

    Sourav Ranjan Ghosh

Authors
  1. Sourav Ranjan Ghosh
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Bhaswati Debnath
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Atish Dipankar Jana
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Atish Dipankar Jana.

Additional information

Publisher’s note

Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Ghosh, S.R., Debnath, B. & Jana, A.D. Water dimer isomers: interaction energies and electronic structure. J Mol Model 26, 20 (2020). https://doi.org/10.1007/s00894-019-4274-2

Download citation

  • Received:

  • Accepted:

  • Published:

  • DOI: https://doi.org/10.1007/s00894-019-4274-2

Keywords