• Title of article

    Separability of local reactivity descriptors

  • Author/Authors

    TANWAR، AKHILESH نويسنده , , PAL، SOURAV نويسنده ,

  • Issue Information
    روزنامه با شماره پیاپی سال 2005
  • Pages
    9
  • From page
    497
  • To page
    505
  • Abstract
    The size-dependence of different local reactivity descriptors of dimer A2 and AB type of systems is discussed. We derive analytic results of these descriptors calculated using finite difference approximation. In particular, we studied Fukui functions, relative electrophilicity and relative nucleophilicity, local softness and local philicity. The results are explained using the example of the dimer of BH3NH3.
  • Keywords
    separability , Local reactivity descriptors , condensed Fukai functions , Molecular interactions
  • Journal title
    Journal of Chemical Sciences
  • Serial Year
    2005
  • Journal title
    Journal of Chemical Sciences
  • Record number

    121947