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.
DFT computational study of the epoxidation of olefins with dioxiranes
FRECCERO, MAURO;GANDOLFI, REMO;
1998-01-01
Abstract
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.File in questo prodotto:
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