title: Oxidation States from Wave Function Analysis.
abstract: We introduce a simple and general scheme to derive from wavefuntion analysis the most appropriate atomic/fragment electron configurations in a molecular system, from which oxidation states can be inferred. The method can be applied for any level of theory for which the first-order density matrix is available, and unlike others, it is not restricted to transition metal complexes. The method relies on the so-called spin-resolved effective atomic orbitals which for the present purpose is extended here to deal with molecular fragments/ligands. We describe in detail the most important points of the new scheme, in particular the hierarchical fragment approach devised for practical applications. A number of transition metal complexes with different formal oxidation states and spin states and a set of organic and inorganic compounds are provided as illustrative examples of the new scheme. Challenging systems such as transition state structures are also tackled on equal footing.
authors.affiliation: Institut de Química Computacional i Catàlisi (IQCC) i Department de Química, Universitat de Girona , 17071 Girona, Spain.
authors.forename: Eloy
authors.initials: E
authors.lastname: Ramos-Cordoba
authors.affiliation: Institut de Química Computacional i Catàlisi (IQCC) i Department de Química, Universitat de Girona , 17071 Girona, Spain.
authors.forename: Verònica
authors.initials: V
authors.lastname: Postils
authors.affiliation: Institut de Química Computacional i Catàlisi (IQCC) i Department de Química, Universitat de Girona , 17071 Girona, Spain.
authors.forename: Pedro
authors.initials: P
authors.lastname: Salvador