TRANSITION-STATE STRUCTURE OF THE FORMIC-ACID ISOMERIC REACTION IN SOLUTION

被引：6

作者：

ANDRES, JL ^{[1
]}

LLEDOS, A ^{[1
]}

BERTRAN, J ^{[1
]}

机构：

[1] UNIV AUTONOMA BARCELONA,DEPT QUIM,E-08193 BARCELONA,SPAIN

来源：

CHEMICAL PHYSICS LETTERS | 1994年 / 223卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(94)00413-7

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：

Isomeric proton transfer through a water molecule is studied using ab initio calculations. An important nuclear and electronic relaxation is obtained in the transition state structure when the solvent molecules which cause the non-specific effect are considered using the continuum model. In solution, the transition structure shows a clear ion pair nature. The validity of the separation between the chemical system and the solvent is discussed.

引用

页码：23 / 26

页数：4

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