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Metal-Metal Bonding in Trinuclear, Mixed-Valence [Ti3X12]4- (X = F, Cl, Br, I) Face-Shared Complexes

Hewage, Jinasena W.; Cavigliasso, German; Stranger, Robert


Metal-metal bonding in structurally characterized In4Ti3Br12, comprising linear, mixed-valence d1d2d1 face-shared [Ti3Br12]4- units with a Ti-Ti separation of 3.087 Å and strong antiferromagnetic coupling (Θ = -1216 K), has been investigated using density functional theory. The antiferromagnetic configuration, in which the single d electron on each terminal TiIII (d1) metal center is aligned antiparallel to the two electrons occupying the central TiII (d2) metal site, is shown to best agree...[Show more]

CollectionsANU Research Publications
Date published: 2015
Type: Journal article
Source: Inorganic Chemistry
DOI: 10.1021/acs.inorgchem.5b01435


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