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
Externally publishedYes

Fingerprint

Chinese Continental Scientific Drilling Project
Wave functions
Titanium
titanium
Electronic structure
energy
electronics
calculation

ASJC Scopus subject areas

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

Cite this

The catalyzed hydrosilation reaction. / Bode, Brett M.; Day, Paul N.; Gordon, Mark S.

In: Journal of the American Chemical Society, Vol. 120, No. 7, 25.02.1998, p. 1552-1555.

Research output: Contribution to journalArticle

Bode, Brett M. ; Day, Paul N. ; Gordon, Mark S. / The catalyzed hydrosilation reaction. In: Journal of the American Chemical Society. 1998 ; Vol. 120, No. 7. pp. 1552-1555.
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