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The catalyzed hydrosilation reaction: substituent effects

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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.

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Authors and Affiliations

  1. Department of Chemistry, Iowa State University, Ames, IA 50011, USA, , , , , , US

    Brett M. Bode & Mark S. Gordon

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  1. Brett M. Bode
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  2. Mark S. Gordon
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Received: 11 August 1998 / Accepted: 3 September 1998 / Published online: 23 February 1999

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Bode, B., Gordon, M. The catalyzed hydrosilation reaction: substituent effects. Theor Chem Acc 102, 366–376 (1999). https://doi.org/10.1007/s002140050508

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  • DOI: https://doi.org/10.1007/s002140050508

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