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
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Knottenbelt, Sushilla; McGrady, John Ewart; Heath, Graham
Description
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]
Collections | ANU Research Publications |
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Date published: | 2003 |
Type: | Journal article |
URI: | http://hdl.handle.net/1885/88643 |
Source: | Dalton Transactions |
DOI: | 10.1039/b208530e |
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