DFT and Metal-Metal Bonding: A Dys-Functional Treatment for Multiply Charged Complexes?
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Petrie, Simon; Stranger, Robert
Description
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]
Collections | ANU Research Publications |
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Date published: | 2004 |
Type: | Journal article |
URI: | http://hdl.handle.net/1885/87280 |
Source: | Inorganic Chemistry |
DOI: | 10.1021/ic034525e |
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01_Petrie_DFT_and_Metal-Metal_Bonding:_A_2004.pdf | 194 kB | Adobe PDF | Request a copy |
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