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

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.
Document type :
Journal articles
Complete list of metadatas

https://hal.archives-ouvertes.fr/hal-00834690
Contributor : Nicolas Elefantis <>
Submitted on : Monday, June 17, 2013 - 10:28:59 AM
Last modification on : Thursday, October 31, 2019 - 2:08:03 PM

Identifiers

Citation

Thomas Guillon, Martial Boggio-Pasqua, Fabienne Alary, Jean-Louis Heully, Emilie Lebon, et al.. Theoretical investigation on the photophysical properties of model ruthenium complexes with diazabutadiene ligands [Ru(bpy)(3-x)(dab)(x)](2+) (x = 1-3).. Inorganic Chemistry, American Chemical Society, 2010, 49 (19), pp.8862-72. ⟨10.1021/ic1009863⟩. ⟨hal-00834690⟩

Share

Metrics

Record views

144