An Ab Initio Study on the Coordination of Formaldehyde, Carbon Dioxide, Dinitrogen, and Related Molecules to Iron(0) and Nickel(0) Fragments

  • M. Rosi
  • A. Sgamellotti
  • F. Tarantelli
  • C. Floriani
Part of the NATO ASI Series book series (ASIC, volume 277)

Abstract

‘Ab initio’ calculations have been performed on the model systems Fe(CO) n (PH 3)4-n (η 2 - L) L = CH 2 O, CH 2 S, CMe 2 O; n = 0, 2, 4; Fe(CO)2(PH 3)2(η 2 - OCX), Fe(CO)2(PH 3)2 (η 2 - SCX), X = O, S, NH, CH 2; Fe(PH3)4(N2), Ni(PH 3)2(L), L = N 2, N 2 CH 2, N 2 H 2; to investigate the nature and the energetics of the interaction between the metal and the unsaturated ligand. The results allow a complete description of the electronic structure of the model compounds: the bonding between the metallic fragment and the unsaturated molecule lies at the very extreme of the Chatt-Dewar-Duncanson model, being dominated by the π-back-donation. The coordinate bond of CH 2 O with an iron(0) substrate and that of N 2 with a nickel(0) fragment are described in details, paying particular attention to the role of correlation effects.

Keywords

Binding Energy Coordinate Bond Configuration Interaction Effective Bonding Distortion Angle 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Kluwer Academic Publishers 1989

Authors and Affiliations

  • M. Rosi
    • 1
  • A. Sgamellotti
    • 1
  • F. Tarantelli
    • 1
  • C. Floriani
    • 2
  1. 1.Dipartimento di ChimicaUniversità di PerugiaItaly
  2. 2.ICMA Universitè de LausanneSwitzerland

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