Electronic Structure and Metal-Metal Interactions in Trinuclear Face-Shared [M 3 X 12 ] 3- (M ) Mo, W; X ) F, Cl, Br, I) Systems
The molecular and electronic structures of trinuclear face-shared [M 3X12]3- species of Mo (X = F, Cl, Br, I) and W (X = Cl), containing linear chains of metal atoms, have been investigated using density functional theory. The possibility of variations in structure and bonding has been explored by considering both symmetric (D3d) and unsymmetric (C3v) forms, the latter having one long and one short metal-metal distance. Analysis of the bonding in the structurally characterized [Mo3I12]3- trimer...[Show more]
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