The catalyzed hydrosilation reaction

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

doi:10.1021/ja9730728

The catalyzed hydrosilation reaction

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

Research output: Contribution to journal › Article › peer-review

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 language	English (US)
Pages (from-to)	1552-1555
Number of pages	4
Journal	Journal of the American Chemical Society
Volume	120
Issue number	7
DOIs	https://doi.org/10.1021/ja9730728
State	Published - Feb 25 1998
Externally published	Yes

ASJC Scopus subject areas

Catalysis
General Chemistry
Biochemistry
Colloid and Surface Chemistry

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10.1021/ja9730728

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AU - Day, Paul N.

AU - Gordon, Mark S.

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AB - 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.

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The catalyzed hydrosilation reaction

Abstract

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