Electronic Structure Calculations: Transition Metal—NO Complexes
Published Online: 15 DEC 2011
Copyright © 2011 John Wiley & Sons, Ltd. All rights reserved.
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. .
- Published Online: 15 DEC 2011
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.
- spin density