Density Functional Theory Study of the Hydrogen Bonding Interaction of Complexes of Dimethyl Sulfoxide with Water

Abstract

The hydrogen bonding of complexes formed between dimethyl sulfoxide and water molecule have been investigated in the present study using density functional theory and second-order moller-plesset perturbation (MP2) method at varied basis set levels from 6-31g to 6-311++g (2d,2p). Two reasonable geometries on the potential energy hypersurface of DMSO and H2O system are considered. The solution phase studies are also carried out using the Onsager reaction field model with a range of dielectric constants at the B3LYP/6-311++g (d,p) level.