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Magnetic Coupling and Intermetallic Electron Transfer in the Heterodinuclear Bioctahedral Complexes MW III Cl 9 n- (M = V II , Cr III , Mn IV ): Tweaking the Balance between Ferromagnetism and Antiferromagnetism

Petrie, Simon; Stranger, Robert

Description

Density functional theory (DFT) calculations have been used to investigate the effect of intermetallic electron transfer on the mode of magnetic coupling in the face-shared bimetallic complexes MWCI9n- (M = V, Cr, Mn; all with a nominal d3 valence electronic configuration on each metal atom). These calculations illustrate a simple rule: when the oxidation state of M is lower than that of W, antiferromagnetic coupling is preferred, while ferromagnetism (via crossed exchange pathways) is favored...[Show more]

CollectionsANU Research Publications
Date published: 2002
Type: Journal article
URI: http://hdl.handle.net/1885/85745
Source: Inorganic Chemistry
DOI: 10.1021/ic0109703

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