Metal-metal bonding in molecular actinide compounds: electronic structure of [M 2 X 8 ] 2- (M = U, Np, Pu; X = Cl, Br, I) complexes and comparison with d-block analogues
Density functional and multiconfigurational (ab initio) calculations have been performed on [M2X8]2- (X = Cl, Br, I) complexes of 4d (Mo, Tc, Ru), 5d (W, Re, Os), and 5f (U, Np, Pu) metals in order to investigate general trends, similarities and differences in the electronic structure and metal-metal bonding between f-block and d-block elements. Multiple metal-metal bonds consisting of a combination of σ and π interactions have been found in all species investigated, with δ-like interactions...[Show more]
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