Theoretical study of the gas-phase addition of HF and HCl to ethylene: analysis of the catalytic action of a second hydrogen halide molecule

The additions to ethylene of HF catalyzed by a HCl molecule, and of HCl catalyzed by a HF molecule, were studied by the ab initio MP2(full)/6-31G ∗ method. The addition of HCl is favored by catalysis. The formation of a new HF molecule not only provides electronic energy stabilization, but also make...

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Bibliographic Details
Published inJournal of molecular structure. Theochem Vol. 371; pp. 91 - 95
Main Authors Menéndez, M.I., Sordo, J.A., Sordo, T.L.
Format Journal Article
LanguageEnglish
Published Elsevier B.V 18.11.1996
Subjects
Ab initio calculations
Catalyzed reactions
Gas-phase additions to olefins
Trimolecular mechanism
Gas-phase additions to olefins
Ab initio calculations
Trimolecular mechanism
Catalyzed reactions
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Summary:The additions to ethylene of HF catalyzed by a HCl molecule, and of HCl catalyzed by a HF molecule, were studied by the ab initio MP2(full)/6-31G ∗ method. The addition of HCl is favored by catalysis. The formation of a new HF molecule not only provides electronic energy stabilization, but also makes possible a looser transition structure with favorable zero-point and thermal energies, and entropy.
ISSN:0166-1280
1872-7999
DOI:10.1016/S0166-1280(96)04749-5