INSERTION OF SILYLENE AND DIMETHYLSILYLENE INTO WATER

被引：24

作者：

SU, SJ

GORDON, MS

机构：

[1] Department of Chemistry, Iowa State University, Ames

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 204卷 / 3-4期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/0009-2614(93)90014-R

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 insertion reactions of silylene and dimethylsilylene into water were examined with ab initio electronic structure theory. The activation enthalpy for the first reaction was estimated to be 9.5 kcal/mol at the highest level of theory, QCISD(T)/6-311++G(3df, 3pd)//MP2/6-31G(d, p). The activation enthalpy for the dimethylsilylene insertion at QCISD(T)/6-311++G(3df,3pd)//MP2/6-31G(d) was predicted to be about 2.1 kcal/mol higher than the experimentally estimated upper limit.

引用

页码：306 / 314

页数：9

共 25 条

[1] TIME RESOLVED KINETIC-STUDIES OF THE GAS-PHASE REACTIONS OF DIMETHYLSILYLENE WITH SOME O-DONOR MOLECULES .1. ROOM-TEMPERATURE STUDIES [J].