Nature of the Ru−NO Coordination Bond: Kohn-Sham Molecular Orbital and Energy Decomposition Analysis
نویسندگان
چکیده
منابع مشابه
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)(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 c...
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ژورنال
عنوان ژورنال: ChemistryOpen
سال: 2017
ISSN: 2191-1363
DOI: 10.1002/open.201700028