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Russian Journal of Coordination Chemistry

, Volume 33, Issue 11, pp 800–808 | Cite as

Quantum-chemical study of donor-acceptor interactions in chelate dicarbonyl complexes of rhodium(I)

  • O. V. Sizova
  • A. Yu. Sokolov
  • L. V. Skripnikov
Article

Abstract

DFT calculations were used to analyze the electronic structures of 15 mono- and dicarbonyl rhodium(I) complexes with bidentate O,O-, N,N-, and N,O-donor ligands. The characteristics describing the metal-CO bond (bond length and spin-spin coupling constant J(CRh)) were found to depend on which of the donor atoms (N or O) is trans to the carbonyl group. Because of this, the trans-effect transmitted along the σ-bonds can be judged from the values of these characteristics. The characteristics whose values are determined by the populations of the π-antibonding orbitals of the CO groups primarily depend on the cis-partners in the coordination sphere.

Keywords

Coordination Chemistry Natural Bond Orbital Lone Electron Pair Dicarbonyl Acceptor Interaction 
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

© Pleiades Publishing, Ltd. 2007

Authors and Affiliations

  • O. V. Sizova
    • 1
  • A. Yu. Sokolov
    • 1
  • L. V. Skripnikov
    • 1
  1. 1.St. Petersburg State UniversitySt. PetersburgRussia

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