• Title of article

    Connection between the average local ionization energy and the Fukui function

  • Author/Authors

    Toro-Labbé، نويسنده , , Alejandro and Jaque، نويسنده , , Pablo and Murray، نويسنده , , Jane S. and Politzer، نويسنده , , Peter، نويسنده ,

  • Issue Information
    روزنامه با شماره پیاپی سال 2005
  • Pages
    4
  • From page
    143
  • To page
    146
  • Abstract
    The average local ionization energy I ¯ ( r ) and the Fukui function f(r) are conceptually-independent measures of molecular reactive behavior. In this Letter, we use Janak’s theorem to establish a plausible link between I ¯ ( r ) and f(r). In particular, both can generally be expected to identify the same sites as most reactive toward electrophiles.
  • Journal title
    Chemical Physics Letters
  • Serial Year
    2005
  • Journal title
    Chemical Physics Letters
  • Record number

    1915344