Skip navigation
Skip navigation

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

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]

CollectionsANU Research Publications
Date published: 2004
Type: Journal article
URI: http://hdl.handle.net/1885/87280
Source: Inorganic Chemistry
DOI: 10.1021/ic034525e

Download

File Description SizeFormat Image
01_Petrie_DFT_and_Metal-Metal_Bonding:_A_2004.pdf194 kBAdobe PDF    Request a copy


Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.

Updated:  20 July 2017/ Responsible Officer:  University Librarian/ Page Contact:  Library Systems & Web Coordinator