engleski

Stochastic Search for Isomers of 2-butyl Cation

A stochastic search procedure for locating energy minimum structures was applied to the sec-butyl cation. A previously unreported structure 3¢ with strong H-hyperconjugative stabilization of the carbocation center was found at several levels of theory (HF, B3LYP, and MP2). The theoretical equilibrium isotope effect (EIE) for the monodeutero isotopomer of 3 (Keq ) 1.4 ; t ) -130 °C) indicates that the new structure is likely to be largely responsible for the experimentally observed EIE

carbocation; rearrangement; computational chemistry

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