Density Functional Investigation of Metal-Metal Interactions in Mixed-Valence d 2 d 3 (Cr, Mo, W) and d 3 d 4 (Mn, Tc, Re) Face-Shared [M 2 Cl 9 ] 2- Systems
The molecular and electronic structures of mixed-valence face-shared (Cr, Mo, W) d2d3 and (Mn, Tc, Re) d3d4 [M2Cl9]2- dimers have been calculated by density functional methods in order to investigate metal-metal bonding in this series. The electronic structures of these systems have been analyzed using potential energy curves for the broken-symmetry and other spin states arising from the d2d3 and d3d4 coupling modes. In (d2d3) [Mo2Cl9] 2- and [W2Cl9]2-, the global minimum has been found to be a...[Show more]
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