Synthesis, crystal structure, photophysical properties and theoretical study of a new iridium(III) complex containing 2-phenylbenzothiazole ligand

Abstract

A new bis-cyclometalated iridium(III) complex [Ir(dmabt)₂(bipy)][PF₆] (3) (dmabt = 4-(benzo[d]thiazol-2-yl)-N,N-dimethylaniline, bipy = 2,2’-bipyridine) has been synthesized and fully characterized. The complex 3 has been determined by X-ray structure analyses which shows that the central iridium(III) ion assumes distorted octahedral geometry. The photoluminescence spectrum exhibits orange emission maximum at 612 nm with quantum yield of 17% at 298 K. The frontier molecular orbital diagrams and the spin-allowed singlet-singlet electronic transitions of 3 have been calculated with density functional theory (DFT) and time-dependent DFT (TD-DFT), and the UV–Vis spectra are discussed based on the theoretical calculations.