Water clusters in a confined nonpolar environment
CN Ramachandran, N Sathyamurthy - Chemical physics letters, 2005 - Elsevier
The stability and structure of water clusters in a confined nonpolar environment is
investigated theoretically by examining the encapsulation of water molecules inside a
fullerene (C60) cage. While the Hartree–Fock (6-31G) calculations suggest H2O@ C60 to
be marginally more stable (− 0.5 kcal/mol) than the isolated water and C60 molecules,
second order Møller–Plesset perturbation theory suggests it to be much more stable (− 9.9
kcal/mol). It is shown that encapsulation results in the breaking of hydrogen bonds and …
investigated theoretically by examining the encapsulation of water molecules inside a
fullerene (C60) cage. While the Hartree–Fock (6-31G) calculations suggest H2O@ C60 to
be marginally more stable (− 0.5 kcal/mol) than the isolated water and C60 molecules,
second order Møller–Plesset perturbation theory suggests it to be much more stable (− 9.9
kcal/mol). It is shown that encapsulation results in the breaking of hydrogen bonds and …