Oxidation states, atomic charges and orbital populations in transition metal complexes |
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Authors: | Gabriel Aullón Santiago Alvarez |
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Institution: | 1. Departament de Química Inorgànica, Institut de Química Teòrica i Computacional (IQTC), Universitat de Barcelona, Martí i Franquès 1-11, 08028, Barcelona, Spain
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Abstract: | 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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