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DOI: 10.1039/A901886G (Paper) Reference Section for: Chem. Commun., 1999, 1515-1516

Structural isomerization of cyclopropane: a new mechanism through propylidene

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Holger F. Bettinger, Jonathan C. Rienstra-Kiracofe, Brian C. Hoffman, Henry F. Schaefer III, Paul v. R. Schleyer and John E. Baldwin

Abstract

Ab initio coupled cluster methods indicate that the isomerization of cyclopropane to propene (Ea = 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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