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Electronic Structure Calculations: Transition Metal—NO Complexes

  1. Abhik Ghosh1,
  2. Kathrin H. Hopmann1,
  3. Jeanet Conradie2,3

Published Online: 15 DEC 2011

DOI: 10.1002/9781119951438.eibc0391

Encyclopedia of Inorganic and Bioinorganic Chemistry

Encyclopedia of Inorganic and Bioinorganic Chemistry

How to Cite

Ghosh, A., Hopmann, K. H. and Conradie, J. 2011. Electronic Structure Calculations: Transition Metal—NO Complexes. Encyclopedia of Inorganic and Bioinorganic Chemistry. .

Author Information

  1. 1

    University of Tromsø, Tromsø, Norway

  2. 2

    University of Tromsø, Tromsø, Norway

  3. 3

    University of the Free State, Bloemfontein, South Africa

Publication History

  1. Published Online: 15 DEC 2011

Abstract

The advent of density functional theory led to a major exploration (and, in some cases, a reexploration) of key aspects of transition metal nitrosyls. Many of these developments are reviewed here for the first time, with comparable emphasis placed on both heme/metalloporphyrin and nonheme systems. The latter exhibit diverse electronic structures, which we have described in some depth. Several of the open-shell species described exhibit broken-symmetry electronic structures, with significant spatial separation of majority and minority spin densities.

Keywords:

  • iron;
  • nitrosyl;
  • nitro;
  • porphyrin;
  • heme;
  • nonheme;
  • DFT;
  • spin density