Journal or Book Title
Journal of the American Chemical Society
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.
American Chemical Society
Bode, Brett M.; Day, Paul N.; and Gordon, Mark S., "The Catalyzed Hydrosilation Reaction" (1998). Chemistry Publications. 311.