The intrinsic reaction coordinate and the rotational barrier in silaethylene

Michael W. Schmidt, Mark S. Gordon, Michel Dupuis

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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 kcal/mol, in good agreement with experimental estimates.

Original languageEnglish
Pages (from-to)2585-2589
Number of pages5
JournalJournal of the American Chemical Society
Volume107
Issue number9
Publication statusPublished - 1985

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The intrinsic reaction coordinate and the rotational barrier in silaethylene. / Schmidt, Michael W.; Gordon, Mark S.; Dupuis, Michel.

In: Journal of the American Chemical Society, Vol. 107, No. 9, 1985, p. 2585-2589.

Research output: Contribution to journalArticle

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