Nature of the Ru−NO Coordination Bond: Kohn–Sham Molecular Orbital and Energy Decomposition Analysis

We have analyzed structure, stability, and Ru−NO bonding of the trans‐[RuCl(NO)(NH(3))(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(NH(3))(4)](+)+NO(+), [RuCl...

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Detalles Bibliográficos
Autores principales: Orenha, Renato P., Rocha, Marcus V. J., Poater, Jordi, Galembeck, Sérgio E., Bickelhaupt, F. Matthias
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2017
Materias:
Full Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5474663/
https://www.ncbi.nlm.nih.gov/pubmed/28638774
http://dx.doi.org/10.1002/open.201700028

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5474663/
https://www.ncbi.nlm.nih.gov/pubmed/28638774
http://dx.doi.org/10.1002/open.201700028

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