What the Source Function tells Us about Chemical Bonding (Comunicazione a convegno)

  • What the Source Function tells Us about Chemical Bonding (Comunicazione a convegno) (literal)
  • 2007-01-01T00:00:00+01:00 (literal)
Alternative label
  • Gatti, Carlo (2007)
    What the Source Function tells Us about Chemical Bonding
    in Bunsen-Kolloquium on "Chemical Bonding in Position, Momentum , and Phase Space, Konstanz, Germany, 5-6 February 2007
  • Gatti, Carlo (literal)
Pagina inizio
  • 18 (literal)
Pagina fine
  • 18 (literal)
  • Bunsen-Kolloquium, Book of Abstract, page 18. (literal)
  • 25’ lecture (literal)
  • 1 (literal)
  • The SF can be used as a very sensitive measure of an atom's or chemical group's transferability and of the consequences derived thereof. Indeed, the \"perfect\" transferability of a group property from one molecule to another not only implies a corresponding transferability of the group's electron density, but also that the sum of contributions to this density from the remaining atoms or group of atoms in the system remain constant. In this talk, I’ll present few paradigmatic applications of the SF concerning chemical transferability and chemical bonding. In particular I’ll show how this function is able to markedly distinguish hydrogen bonds of different strength or to give a description of the metal-metal (M-M) bonding in d-block organometallic compounds closely related to that provided by the localization/delocalization indices. This agreement persists even when the M-M bond is lacking and the internuclear M-M midpoint is taken as a reference point for evaluating the SF contributions. However, use of the local form of the SF unveils interesting differences in how the charge density originates at the M-M midpoint when the system is metal-metal bonded or not. Conversely, most of the topological indices conventionally adopted to describe M-M bonds fail in reproducing the expected chemical trends for the set of investigated systems. Recent progresses in deriving an ambiguity-free full population analysis from the SF will be also mentioned. (literal)
  • CNR-ISTM, via Golgi 19, 20133 Milano (Italy) (literal)
  • What the Source Function tells Us about Chemical Bonding (literal)
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