A theoretical study of hydrogen-atom abstraction by methyl radical

J. M. Lluch, J. Bertran, J. J. Dannenberg

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12 Citations (Scopus)

Abstract

The activation energies for the abstraction of a hydrogen atom from each of several hydrocarbons has been calculated using the AM1 molecular orbital method. The calculated barrier for the abstraction from methane is 15.5 kcal mole, in good agreement with experiment. Calculated barriers for other abstractions are reasonably good. They are much improved when the calculated intrinsic barrier is used together with the experimental heats of reaction in a modified formulation of Marcus theory. © 1988.
Original languageEnglish
Pages (from-to)7621-7625
JournalTetrahedron
Volume44
Issue number24
DOIs
Publication statusPublished - 1 Jan 1988

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