Theoretica chimica acta

, Volume 42, Issue 2, pp 155–161 | Cite as

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

III. Cr(PF3)6 and Fe(PF3)5
  • Jean -Michel Savariault
  • Alain Serafini
  • Michel Pelissier
  • Patrick Cassoux


A previously described extended CNDO/2 method is used for investigating the energy level distribution and electronic structure of trifluorophosphine metal complexes: Cr(PF3)6, Fe(PF3)5, Ni(PF3)4. The results are compared with the few experimental data which are known for these complexes. The metal-phosphorus bonds show large σ(P → M) and π(M → P) charge transfers but small total charge transfers (M → P) which induce on the metal in any case a small positive charge.

Such (σ + π) coordination bonds seem to be generally characterized by small bond overlap populations (or small Wiberg indices).

Key words

Transition metal Cr(PF3)6 Fe(PF3)5 Extended CNDO/2 


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Copyright information

© Springer-Verlag 1976

Authors and Affiliations

  • Jean -Michel Savariault
    • 1
  • Alain Serafini
    • 1
  • Michel Pelissier
    • 1
  • Patrick Cassoux
    • 1
  1. 1.Laboratoire de Chimie de Coordination du CNRSToulouse CedexFrance

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