Thermochemical and kinetic study of the carbocation ring contraction of cyclohexylium to methylcyclopentylium.

Abstract

The isomerization of cyclohexylium to methylcyclopentylium is a model for a key step required in sterol and triterpene biosynthesis and is important in catalytic processes associated with ring-opening reactions in upgrading petroleum fractions. Using high-level, correlated wave function techniques based on QCISD, the mechanism for this isomerization was… (More)
DOI: 10.1021/jp710656f

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