| 蓝色磷光嘧啶铱(Ⅲ)配合物的合成、晶体结构及发光性能 |
| Syntheses, Crystal Structures and Photophysical Properties of a Blue Phosphorescent Iridium(Ⅲ) Pyrimidine Complex |
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| 摘要: 合成了一种铱配合物[Ir(N4)(MDFPPM)2](MDFPPM=4,6-二甲基-2-(2,4-二氟苯基)嘧啶,N4=5-(2-吡啶基)-1H-四唑),并利用X射线单晶衍射仪测定了该化合物的2种晶体结构。通过紫外-可见(UV-Vis)吸收光谱、荧光光谱、循环伏安法及含时密度泛函理论(TD-DFT)对其光物理性能及能级结构进行了研究。结果表明:2个晶体的空间构型均为单斜,空间群均为P21/c;Ir(N4)(MDFPPM)2的最高占据轨道(HOMO)主要定域于金属Ir(Ⅲ)和配体MDFPPM的苯环上,最低未占有轨道(LUMO)主要定域于配体MDFPPM的嘧啶环上;配合物Ir(N4)(MDFPPM)2的HOMO和LUMO能级分别为-5.98和-3.22 eV;Ir(N4)(MDFPPM)2在77 K乙腈溶液中的发射峰波长在449、480和513 nm,CIEx,y色度坐标为(0.15,0.23),是一种潜在的蓝色磷光材料。 |
| 关键词: 铱配合物 嘧啶 磷光材料 OLED |
| 基金项目: 宁波市自然科学基金(No.2010A610164),宁波大学王宽诚基金资助项目。 |
| Abstract: 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. |
| Keywords: iridium(Ⅲ) complex pyrimidine phosphorescent material OLED |
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| 葛国平,韦传东,李春艳,梁云霄,梁洪泽.蓝色磷光嘧啶铱(Ⅲ)配合物的合成、晶体结构及发光性能[J].无机化学学报,2015,31(4):666-672. |
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