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Updated: Feb 28, 2026
The Synthesis, Characterization and Reactivity of a Series of Ruthenium N-triphosPh Complexes
Published on: April 10, 2015
Nature of the Ru-NO Coordination Bond: Kohn-Sham Molecular Orbital and Energy Decomposition Analysis
Renato P Orenha1,2, Marcus V J Rocha2,3, Jordi Poater4,5
1Departamento de Química, Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, USP Ribeirão Preto-SP 14040-901 Brazil.
Abstract:
We have analyzed structure, stability, and Ru-NO bonding of the trans-[RuCl(NO)(NH3)4]2+ 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(NH3)4]++NO+, [RuCl(NH3)4]2++NO, and [RuCl(NH3)4]3++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 trans 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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