title: 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)][PF(6)] (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.
authors.forename: Yong-Pi
authors.initials: YP
authors.lastname: Zeng
authors.forename: Cheng-Wei
authors.initials: CW
authors.lastname: Gao
authors.forename: Liang-Jiang
authors.initials: LJ
authors.lastname: Hu
authors.forename: Hao-Hua
authors.initials: HH
authors.lastname: Chen
authors.forename: Guang-Ying
authors.initials: GY
authors.lastname: Chen
authors.forename: Gao-Nan
authors.initials: GN
authors.lastname: Li
authors.forename: Zhi-Gang
authors.initials: ZG
authors.lastname: Niu