Campus Units

Chemistry

Document Type

Book Chapter

Publication Version

Published Version

Publication Date

1999

Journal or Book Title

Transition State Modeling for Catalysis

First Page

128

Last Page

137

DOI

10.1021/bk-1999-0721.ch010

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.

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.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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