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Article
The Catalyzed Hydrosilation Reaction
Journal of the American Chemical Society
  • Brett M. Bode, Iowa State University
  • Paul N. Day, Iowa State University
  • Mark S. Gordon, Iowa State University
Document Type
Article
Disciplines
Publication Version
Published Version
Publication Date
2-1-1998
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
Citation Information
Brett M. Bode, Paul N. Day and Mark S. Gordon. "The Catalyzed Hydrosilation Reaction" Journal of the American Chemical Society Vol. 120 Iss. 7 (1998) p. 1552 - 1555
Available at: http://works.bepress.com/mark_gordon/184/