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Insertion Reactions of Monovalent Silicon: A Nonvanishing Barrier for the Silylidyne plus Hydrogen Reaction SiH + H2
Journal of the American Chemical Society (1993)
  • Mark S. Gordon
  • Yaoming Xie, University of Georgia School of Law
  • Yukio Yamaguchi, University of Georgia
  • Roger S. Grev, University of Georgia
  • Henry F. Schaefer, III, University of Georgia
Abstract

Ab initio quantum mechanical methods have been applied to the SiH (X zrr) insertion into the Hz molecule. The transition state has no elements of symmetry. The classical barrier height is predicted to be 5.6 :I: I kcaljmol. The barrier is qualitatively consistent with an estimate from Jasinski's experimental reaction rates, which are much slower than those observed for the related CH + Hz, SiH + SiH4, and SiH2 + Hz reactions.

Disciplines
Publication Date
February, 1993
Publisher Statement
Reprinted (adapted) with permission from Journal of the American Chemical Society 115 (1993): 1503, doi:10.1021/ja00057a041. Copyright 1993 American Chemical Society.
Citation Information
Mark S. Gordon, Yaoming Xie, Yukio Yamaguchi, Roger S. Grev, et al.. "Insertion Reactions of Monovalent Silicon: A Nonvanishing Barrier for the Silylidyne plus Hydrogen Reaction SiH + H2" Journal of the American Chemical Society Vol. 115 Iss. 4 (1993)
Available at: http://works.bepress.com/mark_gordon/120/