Synthesis, structure and DFT calculation of a facial tris-cyclometalated phosphorescent iridium(III) complex containing substituted phthalazine ligands

Abstract

The facial tris-cyclometalated iridium(III) complex fac-Ir(dmpopopz)3 (dmpopopzH=1-(2,6-dimethylphenyloxy)-4-(4-phenyloxyphenyl)-phthalazine) was synthesized from the reaction of iridium(III) chloride hydrate and ligand dmpopopzH in refluxing ethoxyethanol. The conformation of complex fac-Ir(dmpopopz)3 is described on the basis of the 1H NMR, 13C NMR, FT-IR and mass spectroscopies, the crystal structure of fac-Ir(dmpopopz)3 was determined by X-ray crystallography, and the theoretical calculation of complex fac-Ir(dmpopopz)3 was also investigated by the DFT method. The absorption and emission spectral results exhibit that complex fac-[Ir(dmpopopz)3] may be used as a red-emitting phosphorescent material. Efficient OLEDs have been achieved using the complex fac-[Ir(dmpopopz)3] in the red-emitting region.