Ab initio electronic structure calculations using MP2 wavefunctions have been used to investigate a reaction path for the hydrosilation reaction catalyzed by divalent titanium [modeled by TiH2, TiCl2, and Ti(C5H5)2]. Optimized structures and energies are presented. All model reactions predict a barrierless reaction path compared to a barrier of 78 kcal/mol for the uncatalyzed reaction.
- Substituent effects
- Titanium catalysts
ASJC Scopus subject areas
- Physical and Theoretical Chemistry