Density Functional Investigation of Metal-Metal Interactions in d 4 d 4 Face-Shared [M 2 Cl 9 ] 3- (M=Mn, Tc, Re) Systems
The molecular and electronic structures of the d4d4 face-shared [M2Cl9]3- (M = Mn, Tc, Re) 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 various d4d4 coupling modes, and closed energy cycles have been utilized to identify and quantify the parameters which are most...[Show more]
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