Structural isomerization of cyclopropane: a new mechanism through propylidene

Abstract

Ab initio coupled cluster methods indicate that the isomerization of cyclopropane to propene (E_a = 64–66kcal mol^–1 experimentally) might involve two differentmechanisms: the barrier for the newly proposed pathway through propylidene is only slightly higher (ΔE‡ = 66.6kcal mol^–1) than that of the traditional trimethylene route(ΔE‡ = 64.2 kcal mol^–1).

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