LOBA: a localized orbital bonding analysis to calculate oxidation states, with application to a model water oxidationcatalyst

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.