Stochastic Search for Isomers of the sec-Butyl Cation.
نویسندگان
چکیده
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.
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عنوان ژورنال:
- Journal of chemical theory and computation
دوره 3 3 شماره
صفحات -
تاریخ انتشار 2007