The Effect of trans Ligands in the NO-Linkage Reverse Isomerization for Ruthenium–Nitrosyl–Tetraammine Complexes: A DFT Study

Ruslan D. Yamaletdinov, Igor L. Zilberberg

Research output: Contribution to journalArticlepeer-review

11 Citations (Scopus)

Abstract

The rearrangement of the NO ligand in ruthenium–nitrosyl–tetraammine complexes trans-[Ru(NO)(NH3)4X]2+ (X = F, Cl, OH, SH) has been studied for metastable oxygen-coordinated NO complexes by means of DFT. On the basis of obtained data, this rearrangement is concluded to be caused by ligand-to-metal charge transfer of the p(X)→π*(Ru–ON) type. The excitation energy for electron transfer from p-orbital of ligand to LUMO correlates perfectly with the activation energy of isomerization. Found correlations are explained in terms of electronegativity of the trans ligand X.

Original languageEnglish
Pages (from-to)2951-2954
Number of pages4
JournalEuropean Journal of Inorganic Chemistry
Volume2017
Issue number23
DOIs
Publication statusPublished - 23 Jun 2017

Keywords

  • Charge transfer
  • Density functional calculations
  • Metastable compounds
  • Ruthenium
  • Thermal decay
  • MOLECULAR CALCULATIONS
  • RU
  • EFFECTIVE CORE POTENTIALS
  • CRYSTAL-STRUCTURE
  • INDUCED METASTABLE STATES
  • DENSITY
  • ISOMERS
  • BASIS-SET
  • SPECTRA
  • BOND

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