Cavigliasso, German; Kaltsoyannis, Nikolas
Density functional calculations have been performed on M2X 6 complexes (where M = U, W, and Mo and X = Cl, F, OH, NH 2, and CH3) to investigate general aspects of their electronic structures and explore the similarities and differences in metal-metal bonding between f-block and d-block elements. A detailed analysis of the metal-metal interactions has been conducted using molecular orbital theory and energy decomposition methods. Multiple (σ and π) bonding is predicted for all species...[Show more]
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