We will present a Natural Bond Orbital (NBO) theory method for modeling the oxidation states of transition metals in complexes. By obtaining the natural atomic orbital density matrix and diagonalizing the <i>d-</i>orbital portion of it we can obtain a <i>d-</i>electron count on a transition metal. The method is not perfect, and is sensitive to metal to ligand π*-backdonation effects. Both the strengths and weaknesses of the method will be presented, along with applications.

Natural oxidation state analysis: Principles and applications

253rd National Meeting (2017)

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