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Ab initio study of the reactions: Ethylene → H + vinyl, propylene → methyl + vinyl, and propylene → H + propen-2-yl

par Moussaoui, Yahia;De Mare, George
Référence Journal of molecular structure. Theochem, 904, 1-3, page (43-48)
Publication Publié, 2009-06

Article révisé par les pairs

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Résumé :

The first C-H bond dissociation energy (D0) of ethylene is calculated using the Generalized-Valence-Bond-Perfect Pairing (GVB-PP) and coupled cluster (CCSD and CCSD(T)) methods. The CCSD(T) results indicate that it is close to 460 kJ mol-1. The GVB-PP method is used to investigate the relative energies and structural behavior along the reaction coordinates for propylene → methyl + vinyl and for propylene → H + propen-2-yl. The D0 obtained using the GVB-PP, CCSD and CCSD(T) methods are compared to earlier theoretical literature values. © 2009 Elsevier B.V. All rights reserved.