DFT and TD-DFT Study on the Electronic Structures and Phosphorescent Properties of a Series of Heteroleptic Iridium(III) Complexes

Abstract

The electronic structures and phosphorescent properties of a series of heteroleptic iridium(III) complexes (mpmi)2Ir(dmpypz) (1; mpmi = 1-(4-tolyl)-3-methylimidazolium, dmpypz = 3,5-dimethyl-2-(pyrazol-3-yl)pyridine), (bpmi)2Ir(dmpypz) (2; bpmi = 1-biphenyl-4-yl-3-methylimidazole), (dfmi)2Ir(dmpypz) (3; dfmi = 1-(2,6-difluorobiphenyl)-3-methylimidazole), (mtmi)2Ir(dmpypz) (4; mtmi = 1-methyl-3-(4′-(trifluoromethyl)biphenyl-4-yl)imidazole), (fmmi)2Ir(dmpypz) (5; fmmi = 1-(fluoren-2-yl)-3-methylimidazole), and (mhmi)2Ir(dmpypz) (6; mhmi = 1-methyl-3-phenanthren-2-ylimidazole) have been investigated by using density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods. The influence of different substituent groups and π-conjugation degrees on the optical and electronic properties of Ir(III) complexes was also explored by introducing phenyl, fluorophenyl, (trifluoromethyl)phenyl, and rigid construction on the phenylimidazole moiety of a cyclometalated ligand (C∧C) in complex 1....