The catalyzed hydrosilation reaction

Brett M. Bode, Paul N. Day, Mark S. Gordon

Research output: Contribution to journalArticle

Abstract

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.

Original languageEnglish (US)
Pages (from-to)1552-1555
Number of pages4
JournalJournal of the American Chemical Society
Volume120
Issue number7
DOIs
StatePublished - Feb 25 1998

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

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