Electronic structures of electron-rich octahedrally condensed transition-metal chalcogenide clusters.
The electronic structures of some electron-rich octahedrally condensed transition-metal chalcogenide clusters are analyzed with the aid of extended Hückel and density functional molecular orbital calculations. A simple orbital approach is developed to analyze the electron counts of these clusters, which do not obey any existing electron-counting rules. Different electron counts are allowed, depending upon the nature of the metal. Optimal counts are discussed. Metal-metal bonding is generally weak in these species. Consequently, their structural arrangements are mainly governed by metal-ligand interactions.
Gautier
Régis
R
Laboratoire de Chimie du Solide et Inorganique Moléculaire, UMR 6511 CNRS-Université de Rennes 1, Institut de Chimie de Rennes, 35042 Rennes Cedex, France.
Furet
Eric
E
Halet
Jean-François
JF
Lin
Zhenyang
Z
Saillard
Jean-Yves
JY
Xu
Zhitao
Z