A theoretical study of hydrogen-atom abstraction by methyl radical

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

Research output: Contribution to journalArticleResearchpeer-review

12 Citations (Scopus)


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
Issue number24
Publication statusPublished - 1 Jan 1988


Dive into the research topics of 'A theoretical study of hydrogen-atom abstraction by methyl radical'. Together they form a unique fingerprint.

Cite this