Bond paths as privileged exchange channels (Articolo in rivista)

  • Bond paths as privileged exchange channels (Articolo in rivista) (literal)
  • 2007-01-01T00:00:00+01:00 (literal)
  • 10.1002/chem.200700408 (literal)
Alternative label
  • Martin Pendàs A., Francisco E., Blanco M. A., Gatti C. (2007)
    Bond paths as privileged exchange channels
    in Chemistry - A European Journal; Wiley-VCH Verlag, GmbH, Weinheim (Germania)
  • Martin Pendàs A., Francisco E., Blanco M. A., Gatti C. (literal)
Pagina inizio
  • 9362 (literal)
Pagina fine
  • 9371 (literal)
  • 13 (literal)
  • 2006 ISI Impact Factor: 5.015 (literal)
  • 10 (literal)
  • 33 (literal)
  • ISI Web of Science (WOS) (literal)
  • 1-3: Prof. A. M. Pend6s, Prof. E. Francisco, Prof. M. A. Blanco Departamento de Quimica Fisica y Analitica Facultad de Quimica, Universidad de Oviedo 33006 Oviedo (Spain) 4: Dr. C. Gatti CNR-ISTM Istituto di Scienze e Tecnologie Molecolari Via Golgi 19, 20133 Milano (Italy) (literal)
  • Bond paths as privileged exchange channels (literal)
  • Abstract: Evidence that the bond paths of the quantum theory of atoms-inmolecules (QTAIM) signal preferred quantum-mechanical exchange channels is presented. We show how bond paths between an atom Aand the atoms B in its environment appear to be determined by competition among the A-B exchange-correlation energies that always contribute to stabilize the A-B interactions. These pairwise additive stabilizations depend neither on the attractive or repulsive nature of the classical electrostatic interaction between the atoms. charge densities, nor on the change in the self energies of the atoms involved. These other terms may well cause an overall molecular energy increase in spite of a possibly large A-B exchange-correlation stabilization. After our proposal, bond paths, both at and out of equilibrium geometries, are endowed with a specific energetic meaning that should contribute to reconcile the orthodox QTAIM interpretation with other widely accepted views, and to settle recent controversies questioning the meaning of hydrogen-hydrogen bonding and the nature of the so-called \"steric interactions\", the role of bond paths in endohedral complexes, and the generality of the results provided by the QTAIM. Implications for the nature of more general closed-shell interactions are also briefly discussed (literal)
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