Cyclometallated Ruthenium Complex with 3,3',5,5'-Tetramethyl-1,1'-biphenyl-4,4'-bipyrazole and 2,2'-Dicarboxybipyridine: Synthesis, Optical Properties, and Quantum Chemical Modeling

Abstract

New complex [RuL(Dmdcbp)2]PF6 (I) is synthesized by the consecutive reactions of [Ru-p-cymene]2Cl4 with 3,3',5,5'-tetramethyl-1,1'-biphenyl-4,4'-bipyrazole (L) and 4,4'-dicarboxy-2,2'-bipyridine in a methanol–chloroform medium. The composition of complex I is confirmed by NMR and elemental analysis, and the optical and luminescence properties of the complex are studied. Ligand L is characterized for the first time by X-ray diffraction (CIF file CCDC no. 2118676). Quantum chemical calculations in terms of the density functional theory are performed for the interpretation of the absorption and emission spectra. Complex I is promising for using as a photosensitizer.