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Article
The Intrinsic Reaction Coordinate and the Rotational Barrier in Silaethylene
Journal of the American Chemical Society (1985)
  • Michael W. Schmidt
  • Mark S. Gordon
  • Michel Dupuis, University of California - Berkeley
Abstract

The intrinsic reaction coordinate (IRC) is a minimum-energy pathway connecting reactants to products via the transition state. An improved algorithm for the determination of an IRC is presented. The method is illustrated for the rotation of the silicon-carbon double bond in silaethylene. This IRC shows all coordinates vary smoothly during the rotation from the planar to twisted structures, except for a slight pyramidalization at carbon. The rotational barrier is found to be about 37 kcaljmol, in good agreement with experimental estimates.

Disciplines
Publication Date
May, 1985
Publisher Statement
Reprinted (adapted) with permission from Journal of the American Chemical Society 107 (1985): 2585, doi:10.1021/ja00295a002. Copyright 1985 American Chemical Society.
Citation Information
Michael W. Schmidt, Mark S. Gordon and Michel Dupuis. "The Intrinsic Reaction Coordinate and the Rotational Barrier in Silaethylene" Journal of the American Chemical Society Vol. 107 Iss. 9 (1985)
Available at: http://works.bepress.com/mark_gordon/45/