Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5413309 | Journal of Molecular Liquids | 2009 | 9 Pages |
Abstract
A new polarizable, flexible force field for dimethyl sulfoxide (DMSO) was developed to study the properties of DMSO-Water systems. The charge-related parameters of DMSO molecule (atomic valence-state hardness and negativity) were well derived from ab initio (B3LYP/6-311++G (2d, p)) charge responses. The perturbed external field were generated by the “massless TIP4P-FQ water” in order to be consistent with TIP4P-FQ water force field. The polarized behaviors of DMSO molecule under the external fields in gas phase can be well described by the current model and parameters. The DMSO-FQ model can provide a reasonable representation of the induced dipole for DMSO molecule in DMSO-water clusters. The energetic and structural properties of DMSO-water clusters in gas-phase have been studied by DFT and the polarizable force field developed here. The hydrogen bond lengths, binding energies and many-body energies of a series of DMSO-Water clusters calculated by the high level ab initio methods are well reproduced by the current model.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Qiang Zhang, Xia Zhang, Long Yu, Dong-Xia Zhao,