Citation: Gao-Nan Li, Cheng-Wei Gao, Hui Xie, Hao-Hua Chen, Dong Liu, Wei Sun, Guang-Ying Chen, Zhi-Gang Niu. New luminescent cyclometalated iridium(III) complexes containing fluorinated phenylisoquinoline-based ligands:Synthesis, structures, photophysical properties and DFT calculations[J]. Chinese Chemical Letters, ;2016, 27(03): 428-432. doi: 10.1016/j.cclet.2015.12.007 shu

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

Gao-Nan Li ^a,c ,
Cheng-Wei Gao ^a ,
Hui Xie ^a ,
Hao-Hua Chen ^a ,
Dong Liu ^a ,
Wei Sun ^a ,
Guang-Ying Chen ^b ,
Zhi-Gang Niu ^a,b,c,,

a.
a. College of Chemistry and Chemical Engineering, Hainan Normal University, Haikou 571158, China;
b.
b. Key Laboratory of Tropical Medicinal Plant Chemistry of Ministry of Education, Hainan Normal University, Haikou 571158, China;
c.
c. State Key Laboratory of Coordination Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China

Corresponding author: Zhi-Gang Niu,
Received Date: 21 October 2015
Available Online: 11 November 2015
Fund Project: This work was supported by the National Natural Science Foundation of China (No.21501037) (No.21501037) the Natural Science Foundation of Hainan Province (No.20152017) (No.20152017)

Two new fluorinated phenylisoquinoline-based iridium(Ⅲ) complexes,[Ir(f₂piq)₂(bipy)] [PF₆] (3a) and[Ir(fmpiq)₂(bipy)] [PF₆] (3b) (f₂piq=1-(2,4-difluorophenyl)isoquinoline, fmpiq=1-(4-fluoro-2-methylphenyl) 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.
- Iridium(III) complex,
- Phenylisoquinoline,
- Crystal structure,
- Photoluminescence,
- DFT calculation
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