Catalysis of the hydrosilation and bis-silylation reactions

Brett M. Bode, Farhang Raaii, Mark S. Gordon

Research output: Contribution to journalArticlepeer-review


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.

Original languageEnglish (US)
Pages (from-to)128-137
Number of pages10
JournalACS Symposium Series
StatePublished - 1999
Externally publishedYes

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)


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