We have analyzed structure, stability, and Ru-NO bonding of the -[RuCl(NO)(NH)] complex by using relativistic density functional theory. First, we focus on the bond dissociation energies associated with the three canonical dissociation modes leading to [RuCl(NH)]+NO, [RuCl(NH)]+NO, and [RuCl(NH)]+NO. The main objective is to understand the Ru-NO bonding mechanism in the conceptual framework of Kohn-Sham molecular orbital theory in combination with a quantitative energy decomposition analysis. In our analyses, we have addressed the importance of the synergism between Ru-NO σ-donation and π-backdonation as well as the so-called negative influence of the Cl ligand on the Ru-NO bond. For completeness, the Ru-NO bonding mechanism is compared with that of the corresponding Ru-CO bond.
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| http://dx.doi.org/10.1002/open.201700028 | DOI Listing |
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