DFT computational study of the epoxidation of olefins with dioxiranes

Transition structures (TSs) of the reactions of dioxirane and dimethyldioxirane with ethylene, propene, cis-2-butene and trans-2-butene were located with the B3LYP/6-31G* method. The TSs of the reactions of ethylene and cis-2-butene exhibit a sym. spiro butterfly structure with synchronous formation of the two new C-O bonds and with substantial alignment of π bond axis with the breaking O-O bond.