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Nature of the Ru-NO Coordination Bond: Kohn-Sham Molecular Orbital and Energy Decomposition Analysis.
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ABSTRACT:
SUBMITTER: Orenha RP
PROVIDER: S-EPMC5474663 | biostudies-other | 2017 Jun
REPOSITORIES: biostudies-other
Publications
Nature of the Ru-NO Coordination Bond: Kohn-Sham Molecular Orbital and Energy Decomposition Analysis.
ChemistryOpen 20170330 3
We have analyzed structure, stability, and Ru-NO bonding of the <i>trans</i>-[RuCl(NO)(NH<sub>3</sub>)<sub>4</sub>]<sup>2+</sup> 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<sub>3</sub>)<sub>4</sub>]<sup>+</sup>+NO<sup>+</sup>, [RuCl(NH<sub>3</sub>)<sub>4</sub>]<sup>2+</sup>+NO, and [RuCl(NH<sub>3</sub>)<sub>4</sub>]<sup>3+</sup>+NO<sup>-</sup>. The main object ...[more]