Journal
THEORETICAL CHEMISTRY ACCOUNTS
Volume 123, Issue 1-2, Pages 67-73Publisher
SPRINGER
DOI: 10.1007/s00214-009-0537-9
Keywords
Transition metals; Oxidation states; Population analysis; DFT calculations; Pauling electroneutrality rule
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Funding
- Direccion General de Investigacion Cientifica (MICINN) [CTQ2005-08123-C02-02/BQU]
- Comissionat per a Universitats i Recerca (Generalitat de Catalunya) [2005SGR-0036]
- Fundacio Catalana per a la Recerca (FCR)
- Universitat de Barcelona
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The differences and similarities between calculated atomic charge and formal oxidation state in transition metal complexes are discussed in the light of density functional theory calculations on a variety of four-coordinate complexes. It is shown that the oxidation state formalism provides a framework for the classification of families of compounds related by ligand substitution or redox processes, and can neither be replaced by nor deduced from net atomic charges.
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