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Quantifying the Effect of High-Spin/low-spin Crossover on Electron Delocalization in d 5 d 5 M 2 Cl 9 3- (M = Fe, Ru, Os) dimers

Stranger, Robert; Lovell, Timothy; McGrady, John Ewart


Density functional theory has been used to investigate the effect of high-spin/low-spin crossover on the delocalization of metal-based electrons in homo- and hetero-bimetallic d5d5 face-shared M2Cl93- (M = Fe, Ru, Os) dimers. The energetic contributions of the ligand-field, ΔELF, spin-polarization, ΔEspe, and orbital overlap, ΔEovlp, terms to the high-spin/low-spin and localized/delocalized equilibria in these dimer systems have been quantified. The two equilibria are found to exhibit a strong...[Show more]

CollectionsANU Research Publications
Date published: 2002
Type: Journal article
Source: Polyhedron
DOI: 10.1016/S0277-5387(02)01105-1


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