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The interplay between steric repulsions and metal-metal bonding in [Ru-2(mu-Cl)(3)(PR3)(6)](z+), R = H, Me, Et, z = 1, 2, 3: a hybrid QM/MM study

Abstract:

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 tren...

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Publication status:
Published

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Publisher copy:
10.1039/b208530e

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Journal:
DALTON TRANSACTIONS
Issue:
2
Pages:
227-232
Publication date:
2003-01-01
DOI:
ISSN:
1477-9226
Source identifiers:
50452
Language:
English
Pubs id:
pubs:50452
UUID:
uuid:7d567981-fa82-4ac8-b4e7-3d7d3cbac255
Local pid:
pubs:50452
Deposit date:
2012-12-19

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