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 |
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ASJC Scopus subject areas
- Chemistry(all)
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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 journal › Article
}
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 -