Publications [#232004] of David N. Beratan

Journal Articles
  1. Kondru, RK; Chen, CH-T; 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 Asymmetry, vol. 10 no. 21 (1999), pp. 4143-4150 [pdf] .

    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.