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

Yong-Pi Zeng, Cheng-Wei Gao, Liang-Jiang Hu, Hao-Hua Chen, Guang-Ying Chen, Gao-Nan Li, Zhi-Gang Niu

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.

Keywords


Iridium(III) complex; 2-phenylbenzothiazole; Syntheses; Crystal structure; Photoluminescence; DFT calculation

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DOI: http://dx.doi.org/10.17344/acsi.2015.1744

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Copyright (c) 2015 Yong-Pi Zeng, Cheng-Wei Gao, Liang-Jiang Hu, Hao-Hua Chen, Guang-Ying Chen, Gao-Nan Li, Zhi-Gang Niu

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