AN AM1-SCRF APPROACH TO THE STUDY OF CHANGES IN MOLECULAR-PROPERTIES INDUCED BY SOLVENT

被引：93

作者：

LUQUE, FJ ^{[1
]}

NEGRE, MJ ^{[1
]}

OROZCO, M ^{[1
]}

机构：

[1] YALE UNIV, DEPT CHEM, NEW HAVEN, CT 06511 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1993年 / 97卷 / 17期

关键词：

D O I：

10.1021/j100119a022

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 a study on the suitability of the Miertus, Scrocco, and Tomasi (MST) strategy implemented within the semiempirical framework to represent the solvent effect on molecular charge distribution. The optimum size of the solute cavity was determined from comparison of results derived from molecular dynamic simulations and experimental data. The ability of the MST-AM1 method to provide suitable representations of the solvation effects was tested by comparison between semiempirical and ab initio 6-31G* results. The importance of this strategy in the development of new force fields is discussed.

引用

页码：4386 / 4391

页数：6

共 68 条

[1] COMMON THEORETICAL FRAMEWORK FOR QUANTUM CHEMICAL SOLVENT EFFECT THEORIES [J].