Catalysis of the Hydrosilation and Bis-Silylation Reactions

Thumbnail Image
Supplemental Files
Date
1999
Authors
Bode, Brett
Raaii, Farhang
Major Professor
Advisor
Committee Member
Journal Title
Journal ISSN
Volume Title
Publisher
Abstract

Ab initio electronic structure calculations using RHF, MP2, and CCSD(T) levels of theory have been used to investigate a reaction path for the hydrosilation reaction catalyzed by divalent titanium (modeled by TiH2 and TiCl2). Optimized structures and energies are presented. All levels of theory predict a barrierless reaction path compared to a barrier of at least 55 kcal/mol at the MP2 level for the analogous uncatalyzed reactions. The use of correlated methods (MP2 or CCSD(T)) is required to obtain accurate structures and energies.

Series Number
Journal Issue
Is Version Of
Versions
Series
Academic or Administrative Unit
Type
article
Comments

Reprinted (adapted) with permission from ACS Symposium Series, vol. 721, (1999): Transition State Modeling for Catalysis, chapter 10, 128, doi:10.1021/bk-1999-0721.ch010. Copyright 1999 American Chemical Society.

Rights Statement
Copyright
Fri Jan 01 00:00:00 UTC 1999
Funding
Subject Categories
DOI
Supplemental Resources
Collections