Abstract
Abstract The path of the termination reaction of peroxyl radicals (self-reaction) was studied by means of a perturbational method and its reaction mechanism was elucidated theoretically. It was ascertained from this calculation that the self-reaction of tertiary alkylperoxyl radicals yielding a tetroxide does not have a four-centered transition state with four oxygen atoms of the two peroxyl radicals participating, but has a two-centered transition state with only the terminal oxygen atoms. The self-reaction of primary or secondary alkylperoxyl radicals is found to have a six-centered transition state. The self-reaction of acylperoxyl radicals is also shown to have a six-centered transition state. The mechanism of these self-reactions is clarified in terms of the mode of the particular orbital interaction.
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