Catalysis of the hydrosilation and bis-silylation reactions

Brett Bode, Farhang Raaii, Mark S. Gordon

Research output: Contribution to journalArticle

Abstract

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
Volume721
StatePublished - Dec 1 1999
Externally publishedYes

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Titanium
Catalysis
Electronic structure

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)

Cite this

Catalysis of the hydrosilation and bis-silylation reactions. / Bode, Brett; Raaii, Farhang; Gordon, Mark S.

In: ACS Symposium Series, Vol. 721, 01.12.1999, p. 128-137.

Research output: Contribution to journalArticle

Bode, B, Raaii, F & Gordon, MS 1999, 'Catalysis of the hydrosilation and bis-silylation reactions', ACS Symposium Series, vol. 721, pp. 128-137.
Bode, Brett ; Raaii, Farhang ; Gordon, Mark S. / Catalysis of the hydrosilation and bis-silylation reactions. In: ACS Symposium Series. 1999 ; Vol. 721. pp. 128-137.
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