title: LOBA: a localized orbital bonding analysis to calculate oxidation states, with application to a model water oxidation catalyst.
abstract: We propose a method for calculation of oxidation states in transition metal complexes, utilizing a bonding analysis based on localized molecular orbitals in conjunction with traditional population analyses. The localized orbital bonding analysis (LOBA) is seen to accurately produce both the oxidation state and chemically intuitive views of bonding in the complexes studied. This is in contrast to simple population analyses where the oxidation states are not reproduced for even simple systems and more complex analyses which break down on problematic systems. We report the application to a manganese complex with potential activity as oxygen-evolving catalyst, determining the location of the oxidations.
authors.affiliation: Department of Chemistry, University of California Berkeley, California 94720, USA. alex.thom@berkeley.edu
authors.forename: Alex J W
authors.initials: AJ
authors.lastname: Thom
authors.forename: Eric J
authors.initials: EJ
authors.lastname: Sundstrom
authors.forename: Martin
authors.initials: M
authors.lastname: Head-Gordon
mesh_terms: D002384:Catalysis; D056831:Coordination Complexes / Q000737:chemistry; D008345:Manganese / Q000737:chemistry; D010084:Oxidation-Reduction; D010100:Oxygen / Q000737:chemistry*; D028561:Transition Elements / Q000737:chemistry; D014867:Water / Q000737:chemistry*
chemical_list: D056831:Coordination Complexes; D028561:Transition Elements; D014867:Water; D008345:Manganese; D010100:Oxygen