The Catalyzed Hydrosilation Reaction

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. Disciplines Chemistry Comments Reprinted (adapted) with permission from Journal of the American Chemical Society 120 (1998): 1552, doi:10.1021/ja9730728. Copyright 1998 American Chemical Society. This article is available at Iowa State University Digital Repository: http://lib.dr.iastate.edu/chem_pubs/311 The Catalyzed Hydrosilation Reaction Brett M. Bode, Paul N. Day,† and Mark S. Gordon* Contribution from the Department of Chemistry, Iowa State UniVersity, Ames, Iowa 50011 ReceiVed September 2, 1997. ReVised Manuscript ReceiVed December 12, 1997 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. 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.