Publications [#235145] of Weitao Yang

Journal Articles
  1. Yang, W; Mortier, WJ, The use of global and local molecular parameters for the analysis of the gas-phase basicity of amines, Journal of the American Chemical Society, vol. 108 no. 19 (1986), pp. 5708-5711 .

    It is demonstrated that the variation of the gas-phase basicities of amines can be analyzed by using two parameters: one global and one local (that is, site-dependent). Two global quantities (the average "effective" electronegativity and the geometric average of the isolated-atom electronegativities) and two local quantities (the fukui function and the residual charges) are tested. A two-parameter linear model containing one global and one local quantity produces satisfactory correlations with the experimental gas-phase basicities. It is shown how to express the fukui function, which reflects the site reactivity in density functional theory (f(r⇒) = [∂ρ(r→)/∂N]ν(7), in terms of the variation of the Mulliken gross charges (qi) of an atom in a molecule, which is accompanied with a change in the total number of electrons (N) in this molecule: fi+ = qi(N + 1) - qi(N); fi- = qi(N) - qi(N-1) and f1° = 1/2[qi(N + 1) - qi(N - 1)]. © 1986 American Chemical Society.