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, German; Stranger, Robert

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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

Date

2003

Authors

Cavigliasso, German

Stranger, Robert

Publisher

American Chemical Society

Abstract

Orbital 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 specie