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An ab initio MO study of some aspects of the selective catalytic oxidation of propene to acrolein

✍ Scribed by R. Gonzalez-Luque; I. Nebot-Gil; F. Tomas

Publisher: Elsevier Science
Year: 1984
Tongue: English
Weight: 450 KB
Volume: 104
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(84)80196-7

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✦ Synopsis

An ab initio double-zeta MO study of the electronic properties and geometries of all the possible intermediates of the selective catalytic oxidation of propene has been carried out. The reaction mechanism seems easier to understand if twist and pyramidalization of an allyl terminal C-C bond and proton transfer from allyl cation to catalyst are taken into account.

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