CHEMICAL-REACTIONS IN SOLUTION - MODELING OF THE DELAY OF SOLVENT SYNCHRONISM (DIELECTRIC FRICTION) ALONG THE REACTION-PATH OF AN SN2 REACTION

被引：36

作者：

AGUILAR, M

BIANCO, R

MIERTUS, S

PERSICO, M

TOMASI, J

机构：

[1] UNIV EXTREMADURA, DEPT QUIM, BADAJOZ, SPAIN

[2] UNIDO, INT INST CHEM, TRIESTE, ITALY

来源：

CHEMICAL PHYSICS | 1993年 / 174卷 / 03期

关键词：

D O I：

10.1016/0301-0104(93)80006-U

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：

The polarizable continuum model - used up to date to evaluate the effects of solvent in equilibrium - has been modified to take into account non-equilibrium effects due to the delay of solvent synchronism in a chemical reaction act. Several forms of a simplified model are presented and tested on an S(N)2 type reaction: F- + CH3F--> FCH3 + F-.

引用

页码：397 / 407

页数：11

共 85 条

[81] THE TRANSITION FROM NONADIABATIC TO SOLVENT CONTROLLED ADIABATIC ELECTRON-TRANSFER - SOLVENT DYNAMICAL EFFECTS IN THE INVERTED REGIME [J].