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
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...
| Main Authors: | , , |
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| 格式: | Journal article |
| 語言: | English |
| 出版: |
2003
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