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Theoretica chimica acta

, Volume 39, Issue 3, pp 229–239 | Cite as

Une extension de la méthode CNDO/2 à l'étude des complexes d'éléments de transition

II. Cr(CO)6 et Fe(CO)5
  • Alain Sérafini
  • Michel Pélissier
  • Jean-Michel Savariault
  • Patrick Cassoux
  • Jean-François Labarre
Commentationes

An extension of the CNDO/2formalism for the study of transition metal complexes

II. Cr(CO)6and Fe(CO)5

Abstract

The previously proposed extension of the CNDO/2 formalism is used for investigating the electronic structure of Cr(CO)6 and Fe(CO)5. Thus, the ordering and the eigen values of molecular energy levels agree well with results provided byab initio calculations and photoelectron spectroscopy. The formal charge on metal is found to be in any case positive, as in Ni(CO)4 and Ni(PF3)4. Moreover, the validity of our parametrization is supported by the pretty agreement which exists between energy levels distribution and electronic structure provided by our technique and Veillard'sab initio results for Ni(CN) 4 2− . The parameters for the (Cr, Fe, Ni) set are now available and will allow to study large series of complexes in order to interpret their physical and chemical behaviour.

Key words

Transition metals Cr(CO)6 Fe(CO)5 Ni(CN)42− Extended CNDO/2 

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Copyright information

© Springer-Verlag 1975

Authors and Affiliations

  • Alain Sérafini
    • 1
  • Michel Pélissier
    • 1
  • Jean-Michel Savariault
    • 1
  • Patrick Cassoux
    • 1
  • Jean-François Labarre
    • 1
  1. 1.Centre National de la Recherche ScientifiqueLaboratoire de Chimie de CoordinationToulouseFrance

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