A simple method will be presented for determining the oxidation states (if such a thing exists) of transition metal centers using Natural Bond Orbital (NBO) theory. The results of both “straightforward” (transition metals with strong σ-donor halide ligands) and "ambiguous" (transition metals with strong π-acid ligands) cases will be shown. Initial results for metal-metal multiply bonded systems will be presented, with an eye towards looking at mixed-valency and electronic coupling.

Oxidation states, naturally: A NBO view of counting electrons

254th National Meeting (2017)

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