Influence of the Ligand on the Coupling between the Metal-Based Electrons in Face-Shared [M 2 X 9 ] 3- (M = Mo, W; X = F, Cl, Br, I Systems

Cavigliasso, GermanStranger, Robert2015-12-132015-12-130020-1669http://hdl.handle.net/1885/76899Orbital overlap and spin polarization effects in Mo and W [M 2X9]3- halide and in [M 2X′3X″6]3- mixed-halide systems have been investigated by means of density-functional calculations performed on the S = 0, S = 3, and reference states of these specieKeywords: bromine; chlorine; fluoride; halide; iodine; ligand; molybdenum; tungsten; article; binding affinity; binding kinetics; calculation; correlation analysis; electron transport; energy; metal binding; molecular interaction; polarization; structure analysis;Influence of the Ligand on the Coupling between the Metal-Based Electrons in Face-Shared [M 2 X 9 ] 3- (M = Mo, W; X = F, Cl, Br, I Systems200310.1021/ic026291p2015-12-11