Molecular orbital studies of carbyne reactions: addition and insertion reaction paths for the reaction

Potential energy hypersurfaces have been studied for the addition and insertion reactions by abinitio molecular orbital theory. 6-31G basis set was used for complete geometry optimization of CH, C 2 H 4 , the cyclopropyl and allyl radicals as well as the reaction intermediates involved, with the RHF...

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Bibliographic Details
Published in:Canadian journal of chemistry 1985-07, Vol.63 (7), p.1689-1693
Main Authors: Gosavi, Ratnakar K, Safarik, Imre, Strausz, Otto P
Format: Article
Language:English
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Summary:Potential energy hypersurfaces have been studied for the addition and insertion reactions by abinitio molecular orbital theory. 6-31G basis set was used for complete geometry optimization of CH, C 2 H 4 , the cyclopropyl and allyl radicals as well as the reaction intermediates involved, with the RHF open shell SCF method. CI calculations were then performed at the SCF level optimized geometry. Analysis of the potential energy hypersurfaces predicts, in agreement with reported experimental data, a zero activation energy for the addition reaction via a non least motion, asymmetric reaction path, while the insertion reaction features a computed activation energy of 15 kcal mol −1 .
ISSN:0008-4042
1480-3291
DOI:10.1139/v85-283