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Microsolvation of DMSO: Density functional study on the structure and polaraizabilities
Author(s) -
Venkataramanan Natarajan Sathiyamoorthy
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.23289
Subject(s) - hydrogen bond , chemistry , molecule , density functional theory , dimethyl sulfoxide , solvent , water cluster , electrostatics , computational chemistry , cluster (spacecraft) , crystallography , organic chemistry , computer science , programming language
The structure and stability for the association of water with dimethyl sulfoxide (DMSO) are investigated using the density functional M06‐2X level theory. Stable complexes are formed by the formation of hydrogen bonding between water and oxygen atom of DMSO molecule, while the electrostatic force between water and DMSO plays a vital role in deciding the structure. The water‐DMSO interactions are stronger than the interwater hydrogen bonds, which can be inferred from the shorter DMSO‐water bond distance compared with the water–water bond distance. The calculated solvent association energy does not saturate, and it remains favorable to attach additional water molecules to the existing water network. The calculated IR spectra shifts supports the formation stronger hydrogen bonding, while the electrostatic potential (ESP) plot supports the existence of weaker electrostatic interaction in the studied clusters. The polarizabilities for the ground state clusters were found to increase monotonically with the cluster size. The presence of additional electrostatic bonding between water and DMSO, devastates the linear hydrogen‐bonding network. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011