Simple, unambiguous theoretical approach to oxidation state determination via first-principles calculations.

@article{Sit2011SimpleUT,
  title={Simple, unambiguous theoretical approach to oxidation state determination via first-principles calculations.},
  author={Patrick H-L Sit and Roberto Car and Morrel H. Cohen and Annabella Selloni},
  journal={Inorganic chemistry},
  year={2011},
  volume={50 20},
  pages={10259-67}
}
We introduce a novel theoretical approach for determining oxidation states (OS) from quantum-mechanical calculations. For a transition-metal ion, for example, the metal-ligand orbital mixing contribution to the charge allocated to the ion is separated from that due to the actual occupation of the d-orbitals from which OS can then be inferred. We report the application of this approach to different transition-metal systems: molecular complexes, ruthenium-dye molecules, ruthenium complexes with… CONTINUE READING