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

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

SUBMITTER: Orenha RP 

PROVIDER: S-EPMC5474663 | biostudies-literature | 2017 Jun

REPOSITORIES: biostudies-literature