Can chlorine anion catalyze the reaction of HOCl with HCl?

被引：11

作者：

Richardson, SL

Francisco, JS

Mebel, AM

Morokuma, K

机构：

[1] HOWARD UNIV, SCH ENGN, DEPT ELECT ENGN, WASHINGTON, DC 20059 USA

[2] PURDUE UNIV, DEPT CHEM, W LAFAYETTE, IN 47907 USA

[3] PURDUE UNIV, DEPT EARTH & ATMOSPHER SCI, W LAFAYETTE, IN 47907 USA

[4] EMORY UNIV, CHERRY L EMERSON CTR SCI COMPUTAT, ATLANTA, GA 30322 USA

[5] EMORY UNIV, DEPT CHEM, ATLANTA, GA 30322 USA

来源：

CHEMICAL PHYSICS LETTERS | 1997年 / 270卷 / 5-6期

基金：

美国国家航空航天局;

关键词：

D O I：

10.1016/S0009-2614(97)00389-8

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 reaction of HOCl + HCl --> Cl-2 + H2O in the presence of chlorine anion Cl- has been studied using ab initio methods. The overall exothermicity is 15.5 kcal mol(-1) and this reaction has been shown to have a high activation barrier of 46.5 kcal mol(-1). Cl- is found to catalyze the reaction via the formation of HOCl . Cl-, ClH . HOCl . Cl- and Cl-. H2O intermediate ion-molecule complexes or by interacting with a concerted four-center transition state of the reaction of HOCl + HCl. (C) 1997 Published by Elsevier Science B.V.

引用

页码：395 / 398

页数：4

共 12 条

[1] THE POTENTIAL FOR OZONE DEPLETION IN THE ARCTIC POLAR STRATOSPHERE [J].