title: Stochastic Search for Isomers of the sec-Butyl Cation.
abstract: 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.
authors.affiliation: Faculty of Pharmacy and Biochemistry, University of Zagreb, A. Kovačića 1, 10000 Zagreb, Croatia, and Department of Chemistry, Yale University, New Haven, Connecticut 06520.
authors.forename: Valerije
authors.initials: V
authors.lastname: Vrček
authors.affiliation: Faculty of Pharmacy and Biochemistry, University of Zagreb, A. Kovačića 1, 10000 Zagreb, Croatia, and Department of Chemistry, Yale University, New Haven, Connecticut 06520.
authors.forename: Olga
authors.initials: O
authors.lastname: Kronja
authors.affiliation: Faculty of Pharmacy and Biochemistry, University of Zagreb, A. Kovačića 1, 10000 Zagreb, Croatia, and Department of Chemistry, Yale University, New Haven, Connecticut 06520.
authors.forename: Martin
authors.initials: M
authors.lastname: Saunders