Application of the RESP methodology in the parametrization of organic solvents

被引：504

作者：

Fox, T ^{[1
]}

Kollman, PA ^{[1
]}

机构：

[1] Univ Calif San Francisco, Dept Pharmaceut Chem, San Francisco, CA 94143 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 1998年 / 102卷 / 41期

关键词：

D O I：

10.1021/jp9717655

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We present parametrizations for the nonaqueous solvents dimethyl sulfoxide, ethanol, CCl4, CHCl3, and CH2Cl2 that are compatible with the recent AMBER force field by Cornell et al. (J. Am. Chem. Sec. 1995, 117, 5179-5197). With the general procedure for generating new parameters and the RESP approach to obtain the atomic charges, we achieve flexible all-atom solvent models whose density, heat of vaporization, diffusion constant, and rotational correlation times are-especially for a generic farce field-in good agreement with available experimental data.

引用

页码：8070 / 8079

页数：10

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