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
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Stranger, Robert; Lovell, Timothy; McGrady, John Ewart
Description
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]
Collections | ANU Research Publications |
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Date published: | 2002 |
Type: | Journal article |
URI: | http://hdl.handle.net/1885/85748 |
Source: | Polyhedron |
DOI: | 10.1016/S0277-5387(02)01105-1 |
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