New luminescent cyclometalated iridium(III) complexes containing fluorinated phenylisoquinoline-based ligands: Synthesis, structures, photophysical properties and DFT calculations

作者：Li, Gao-Nan; Gao, Cheng-Wei; Xie, Hui; Chen, Hao-Hua; Liu, Dong; Sun, Wei; Chen, Guang-Ying; Niu, Zhi-Gang^*

来源：Chinese Chemical Letters, 2016, 27(3): 428-432.

DOI：10.1016/j.cclet.2015.12.007

• Iridium(III) complex
• Phenylisoquinoline
• Crystal structure
• Photoluminescence
• DFT calculation

Two new fluorinated phenylisoquinoline-based iridium(III) complexes, [Ir(f(2)piq)(2)(bipy)][PF6] (3a) and [Ir(fmpiq)(2)(bipy)][PF6] (3b) (f(2)piq = 1-(2,4-difluorophenyl)isoquinoline, fmpiq = 1-(4-fluoro-2-methyl-phenyl)isoquinoline, bipy = 2,2'-bipyridine), have been synthesized and fully characterized. Single crystal X-ray diffraction study has been undertaken on complexes 3a and 3b, which show that each adopts the distorted octahedral coordination geometry with the cis-C,C' and trans-N,N' configuration. The photoluminescence spectra of 3a and 3b exhibit yellow and orange emission maxima at 584 and 600 nm, respectively. The frontier molecular orbital diagrams and the lowest-energy electronic transitions of 3a-3b have been calculated with density functional theory (DFT) and time-dependent DFT (TD-DFT). The absorption and emission spectra of complex 3b is red-shifted relative to those of complex 3a, as a consequence of the nature of the methyl group.

• 出版日期2016-3
• 单位南京大学; 海南师范大学; 现代配位化学国家重点实验室