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

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Abstract

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 noninnocent ligands, and bulk semiconductors. The computations were carried out using density-functional theory with a Hubbard U correction. The oxidation states were determined without ambiguity.

Original languageEnglish (US)
Pages (from-to)10259-10267
Number of pages9
JournalInorganic Chemistry
Volume50
Issue number20
DOIs
StatePublished - Oct 17 2011

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry

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