Citation: GE Guo-Ping, WEI Chuan-Dong, LI Chun-Yan, LIANG Yun-Xiao, LIANG Hong-Ze. Syntheses, Crystal Structures and Photophysical Properties of a Blue Phosphorescent Iridium(Ⅲ) Pyrimidine Complex[J]. Chinese Journal of Inorganic Chemistry, ;2015, (4): 666-672. doi: 10.11862/CJIC.2015.104 shu

Syntheses, Crystal Structures and Photophysical Properties of a Blue Phosphorescent Iridium(Ⅲ) Pyrimidine Complex

1.
Faculty of Materials Science and Chemical Engineering, Ningbo University, Ningbo, Zhejiang 315211, China

Corresponding author: GE Guo-Ping,
Fund Project: 宁波市自然科学基金(No.2010A610164) (No.2010A610164)

An iridium(Ⅲ) complex of Ir(N4)(MDFPPM)₂ [MDFPPM=2-(2,4-difluorophenyl)-4,6-dimethylpyrimidine, N4=5-(2-Pridyl)-1H-tetrazole] has been prepared, and characterized by X-ray single crystal diffraction. The photophysical properties and energy-level structure of Ir(N4)(MDFPPM)₂ are studied by ultraviolet-visble (UV-Vis) absorption, fluorescence, cyclic voltammetry (CV), and time-dependent density functional theory (TD-DFT) calculation. X-ray diffraction studies have revealed that the complex belongs to monoclinic system with space group of P2₁/c. A theoretical calculation reveals that the HOMO of Ir(N4)(MDFPPM)₂ is mainly distributed on the iridium ion and the phenyl group of the cyclometalated ligand MDFPPM, while the LUMO is mainly centered on the pyrimidine group of the cyclometalated ligand MDFPPM. The highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) levels of Ir(N4)(MDFPPM)₂ are -5.98 and -3.22 eV, respectively. The complex of Ir(N4)(MDFPPM)₂ exhibits blue phosphorescent emission with a peak at 449, 480 and 513 nm in acetonitrile solution at 77 K, and with International Commission on Illumination (CIE) coordinates of (0.15, 0.23). CCDC: 1043237, Ir(N4)(MDFPPM)₂; 1043238, Ir(N4)(MDFPPM)₂·CH₂Cl₂.
- iridium(Ⅲ) complex;pyrimidine;phosphorescent material;OLED
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沈阳化工大学材料科学与工程学院沈阳 110142