Theoretical investigation on the photophysical properties of model ruthenium complexes with diazabutadiene ligands [Ru(bpy)(3-x)(dab)(x)](2+) (x = 1-3)

Inorg Chem. 2010 Oct 4;49(19):8862-72. doi: 10.1021/ic1009863.

Abstract

In this study we report a theoretical comparative study of some photophysical properties in the [Ru(bpy)(3-x)(dab)(x)](2+) (x = 0-3) series. Density functional theory calculations, validated by highly correlated ab initio benchmark calculations, were used to investigate the absorption and emission properties of the complexes with x = 1-3. The presence of a 1,4-diaza-1,3-butadiene (dab) ligand dramatically changes these properties because of the strong π-acceptor character of this ligand. As a result, comparing to the reference [Ru(bpy)(3)](2+) complex previously studied, we observed (i) a strong red-shift of the maximum of the absorption band, (ii) a strong decrease of the emission energy of the lowest triplet metal-to-ligand charge transfer state, with all the [Ru(bpy)(3-x)(dab)(x)](2+) (x = 1-3) complexes luminescent in the near-infrared region, while [Ru(bpy)(3)](2+) emits in the visible region, and (iii) the triplet metal-centered states become inaccessible in all the [Ru(bpy)(3-x)(dab)(x)](2+) (x = 1-3) complexes. Consequently, these complexes could be potential candidates for infrared light-emitting diodes and probes.

MeSH terms

  • Aza Compounds / chemistry*
  • Butadienes / chemistry*
  • Ligands
  • Molecular Dynamics Simulation*
  • Molecular Structure
  • Organometallic Compounds / chemical synthesis
  • Organometallic Compounds / chemistry*
  • Photochemistry
  • Quantum Theory*
  • Ruthenium / chemistry*
  • Stereoisomerism

Substances

  • Aza Compounds
  • Butadienes
  • Ligands
  • Organometallic Compounds
  • Ruthenium