The catalyzed hydrosilation reaction: Substituent effects

Brett Bode, Mark S. Gordon

Research output: Contribution to journalArticle

Abstract

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.

Original languageEnglish (US)
Pages (from-to)366-376
Number of pages11
JournalTheoretical Chemistry Accounts
Volume102
Issue number1-6
DOIs
StatePublished - Jun 1999
Externally publishedYes

Fingerprint

Wave functions
Titanium
Electronic structure
titanium
electronic structure
energy

Keywords

  • CCSD(T)
  • Hydrosilation
  • MP2
  • Substituent effects
  • Titanium catalysts

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

The catalyzed hydrosilation reaction : Substituent effects. / Bode, Brett; Gordon, Mark S.

In: Theoretical Chemistry Accounts, Vol. 102, No. 1-6, 06.1999, p. 366-376.

Research output: Contribution to journalArticle

Bode, Brett ; Gordon, Mark S. / The catalyzed hydrosilation reaction : Substituent effects. In: Theoretical Chemistry Accounts. 1999 ; Vol. 102, No. 1-6. pp. 366-376.
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