Publications [#232004] of David N. Beratan

Journal Articles

  1. Kondru, RK; Chen, CHT; Curran, DP; Beratan, DN; Wipf, P, "Determination of the absolute configuration of 1,3,5,7-tetramethyl-1,3- dihydroindol-2-one by optical rotation computation", Tetrahedron AsymmetryOctober,, 1999, 10(21), 4143-4150, Elsevier BV [pdf], [doi].
    (last updated on 2024/04/19)

    Abstract:
    The absolute configuration of 1,3,5,7-tetramethyl-1,3-dihydroindol-2-one was determined by quantum chemical calculations of specific rotation angles with coupled-perturbed Hartree-Fock methods. The computation used molecular geometries obtained from ab initio calculations as well as from molecular mechanics and semi-empirical optimization. In addition to the dependence on geometry optimization strategies, the basis set dependence of the computed rotation angle was examined.