The intrinsic reaction coordinate and the rotational barrier in silaethylene

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

The intrinsic reaction coordinate and the rotational barrier in silaethylene

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

Pacific Northwest National Laboratory

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

210 Citations (Scopus)

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 language	English
Pages (from-to)	2585-2589
Number of pages	5
Journal	Journal of the American Chemical Society
Volume	107
Issue number	9
Publication status	Published - 1985

ASJC Scopus subject areas

Chemistry(all)

Fingerprint Dive into the research topics of 'The intrinsic reaction coordinate and the rotational barrier in silaethylene'. Together they form a unique fingerprint.

Cite this

@article{f3b1d65aec9a46ba8955f26c4066d2ed,

title = "The intrinsic reaction coordinate and the rotational barrier in silaethylene",

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.",

author = "Schmidt, {Michael W.} and Gordon, {Mark S.} and Michel Dupuis",

year = "1985",

language = "English",

volume = "107",

pages = "2585--2589",

journal = "Journal of the American Chemical Society",

issn = "0002-7863",

publisher = "American Chemical Society",

number = "9",

}

TY - JOUR

T1 - The intrinsic reaction coordinate and the rotational barrier in silaethylene

AU - Schmidt, Michael W.

AU - Gordon, Mark S.

AU - Dupuis, Michel

PY - 1985

Y1 - 1985

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=33845379434&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=33845379434&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:33845379434

VL - 107

SP - 2585

EP - 2589

JO - Journal of the American Chemical Society

JF - Journal of the American Chemical Society

SN - 0002-7863

IS - 9

ER -