Quantum chemical treatment of molecules in condensed disordered media

被引：11

作者：

Karelson, M ^{[1
]}

机构：

[1] Tartu State Univ, Dept Chem, EE-2400 Tartu, Estonia

来源：

ADVANCES IN QUANTUM CHEMISTRY, VOL. 28: RECENT ADVANCES IN COMPUTATIONAL CHEMISTRY | 1997年 / 28卷

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/S0065-3276(08)60212-9

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：

A short overview of the quantum chemical and statistical physical methods of modelling the solvent effects in condensed disordered media is presented. In particular, the methods for the calculation of the electrostatic, dispersion and cavity formation contributions to the solvation energy of electroneutral solutes are considered. The calculated solvation free energies, proceeding from different geometrical shapes for the solute cavity are compared with the experimental data. The self-consistent reaction field theory has been used for a correct prediction of the tautomeric equilibrium constant of acetylacetone in different dielectric media,. Finally, solvent effects on the molecular geometry and charge distribution in condensed media are discussed. © 1997 Academic Press Inc.

引用

页码：141 / 157

页数：17

共 71 条

[11] ELECTRONIC-STRUCTURE OF DONOR SPACER ACCEPTOR MOLECULES OF POTENTIAL INTEREST FOR MOLECULAR ELECTRONICS .1. DONOR-PI SPACER ACCEPTOR [J].