Dissociative ring-closure in aliphatic hydroperoxyl radicals

Abstract

Estimates are made, by using BHandHLYP/6-311G** density functional molecular orbital theory, of the activation energies and frequency factors for a series of reactions of aliphatic hydroperoxyl radicals, in which there is the loss of an OH radical, accompanied by the formation of a cyclic ether. In common with many other examples, reactions to form a 3-membered ring are more facile than analogous reactions to form larger rings.