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

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Author(s)

Detail(s)

Original languageEnglish
Pages (from-to)10259-10267
Journal / PublicationInorganic Chemistry
Volume50
Issue number20
Publication statusPublished - 17 Oct 2011
Externally publishedYes

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. © 2011 American Chemical Society.

Citation Format(s)

Simple, unambiguous theoretical approach to oxidation state determination via first-principles calculations. / Sit, Patrick H.-L.; Car, Roberto; Cohen, Morrel H.; Selloni, Annabella.

In: Inorganic Chemistry, Vol. 50, No. 20, 17.10.2011, p. 10259-10267.

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review