Journal or Book Title
Transition State Modeling for Catalysis
Ab initio electronic structure calculations using RHF, MP2, and CCSD(T) levels of theory have been used to investigate a reaction path for the hydrosilation reaction catalyzed by divalent titanium (modeled by TiH2 and TiCl2). Optimized structures and energies are presented. All levels of theory predict a barrierless reaction path compared to a barrier of at least 55 kcal/mol at the MP2 level for the analogous uncatalyzed reactions. The use of correlated methods (MP2 or CCSD(T)) is required to obtain accurate structures and energies.
American Chemical Society
Bode, Brett M.; Raaii, Farhang; and Gordon, Mark S., "Catalysis of the Hydrosilation and Bis-Silylation Reactions" (1999). Chemistry Publications. 354.