The Catalyzed Hydrosilation Reaction

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Journal of the American Chemical Society, ISSN: 0002-7863, Vol: 120, Issue: 7, Page: 1552-1555

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Bode, Brett M.; Day, Paul N.; Gordon, Mark S.
American Chemical Society (ACS)
Chemical Engineering; Chemistry; Biochemistry, Genetics and Molecular Biology
article description
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 TiH). 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.