The Intrinsic Reaction Coordinate and the Rotational Barrier in Silaethylene

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

doi:10.1021/ja00295a002

The Intrinsic Reaction Coordinate and the Rotational Barrier in Silaethylene

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

Department of Chemical and Biological Engineering

North Dakota State University

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

241 Scopus citations

Abstract

The intrinsic reaction coordinate (IRO 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 language	English
Pages (from-to)	2585-2589
Number of pages	5
Journal	Journal of the American Chemical Society
Volume	107
Issue number	9
DOIs	https://doi.org/10.1021/ja00295a002
State	Published - May 1985

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title = "The Intrinsic Reaction Coordinate and the Rotational Barrier in Silaethylene",

abstract = "The intrinsic reaction coordinate (IRO 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.",

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AU - Schmidt, Michael W.

AU - Gordon, Mark S.

AU - Dupuis, Michel

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N2 - The intrinsic reaction coordinate (IRO 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.

AB - The intrinsic reaction coordinate (IRO 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.

UR - https://www.scopus.com/pages/publications/33845379434

U2 - 10.1021/ja00295a002

DO - 10.1021/ja00295a002

M3 - Article

AN - SCOPUS:33845379434

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SP - 2585

EP - 2589

JO - Journal of the American Chemical Society

JF - Journal of the American Chemical Society

IS - 9

ER -

The Intrinsic Reaction Coordinate and the Rotational Barrier in Silaethylene

Abstract

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