Abstract
The density functional theory method was used to localize minima on the singlet potential energy surfaces of the nitroso oxide—ethylene, phenylnitroso oxide—tetramethylethylene, phenylnitroso oxide—hexene-1, and phenylnitroso oxide-styrene systems and on the triplet potential energy surfaces of the nitroso oxide—ethylene and phenylnitroso oxide-hexene-1 systems. The energetically favorable path was found to be that of (3 + 2) cycloaddition with the formation of five-membered rings, which decomposed into nitrone and carbonyl compound with the simultaneous dissociation of the C-C and C-O bonds. The influence of cis-trans isomerism of nitroso oxides on their reactivity with respect to olefins was studied.
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