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DFT and Metal-Metal Bonding: A Dys-Functional Treatment for Multiply Charged Complexes?

Petrie, Simon; Stranger, Robert


Density functional theory (DFT) calculations are reported for 16 binuclear transition-metal complexes. Structural motifs studied include face-shared and edge-shared bioctahedra, carboxylate-bridged "paddlewheel" complexes, and nonbridged dimers possessing direct metal-metal bonds. Most of these structure types are represented both by multiply charged (tri- and tetra-anionic, and tetracationic) and by neutral or singly charged examples. Geometry optimizations for these species, in the vacuum...[Show more]

CollectionsANU Research Publications
Date published: 2004
Type: Journal article
Source: Inorganic Chemistry
DOI: 10.1021/ic034525e


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