The interplay between steric repulsions and metal-metal bonding in [Ru 2 (μ-Cl) 3 (PR 3 ) 6 ] z + , R = H, Me, Et, z = 1, 2, 3: a hybrid QM/MM study
The hybrid quantum/molecular mechanics methodology is used to examine the interplay between metal-metal bonding and steric effects in a series of isostructural redox-related ruthenium dimers. Potential energy surfaces for the various electronic states arising from (d6d6) (1 +), (d5d6) (2+) and (d5d5) (3+) configurations are explored. Somewhat counterintuitively, the bulky groups on the phosphine ligands are found to have most effect when the Ru-Ru bonding is strongest. The origin of this trend...[Show more]
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