Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

2-1998

Journal or Book Title

Journal of the American Chemical Society

Volume

120

Issue

7

First Page

1552

Last Page

1555

DOI

10.1021/ja9730728

Abstract

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.

Comments

Reprinted (adapted) with permission from Journal of the American Chemical Society 120 (1998): 1552, doi:10.1021/ja9730728. Copyright 1998 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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