Theoretical study of the methyl peroxy self-reaction: the intermediate structure

Local and non-local density functional theory as well as ab initio computations have been carried out to study methyl peroxy and its adduct CH3O4CH3 involved in the self-reaction. Comparing computed frequencies with experimental data, an equilibrium geometry is proposed for the adduct which is found to be a ‘single chain’ tetroxide in the two radicals perpendicular approach.