Collect. Czech. Chem. Commun. 1987, 52, 547-554

MO analysis of chemically interacting systems. Reaction of hydrogen abstraction by free radicals

Robert Ponec, Štěpán Krupička and Milan Hájek

Institute of Chemical Process Fundamentals, Czechoslovak Academy of Sciences, 165 02 Prague 6-Suchdol


The charge and spin transfer accompanying the process of the exchange of the bonds in the reaction of hydrogen abstraction by free radicals was examined in terms of intermolecular population analysis. The results obtained enable a qualitative discussion of the role of polar and steric effects in this reaction.