The catalyzed hydrosilation reaction

被引：16

作者：

Bode, BM ^{[1
]}

Day, PN ^{[1
]}

Gordon, MS ^{[1
]}

机构：

[1] Iowa State Univ, Dept Chem, Ames, IA 50011 USA

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1998年 / 120卷 / 07期

关键词：

D O I：

10.1021/ja9730728

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Ab initio electronic structure calculations with RHF, MP2, and CCSD(T) wave functions have been used to investigate a reaction path for the hydrosilation reaction catalyzed by divalent titanium (modeled by TiH2). Optimized structures and energies are presented. All levels of theory predict a barrierless reaction path compared to a barrier of 78 kcal/mol for the uncatalyzed reaction. The use of correlated wave functions (MP2 or CCSD(T)) is required to obtain accurate structures and energies.

引用

页码：1552 / 1555

页数：4

共 22 条

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