State Key Laboratory of Theoretical & Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, 130023, China.
Dalton Trans. 2012 Jul 21;41(27):8441-6. doi: 10.1039/c2dt30305a. Epub 2012 May 30.
We report a theoretical study on three tridentate Ir(III) complexes for organic light-emitting diode (OLED) applications. The geometries, electronic structures, emission properties, and quantum efficiencies of these Ir(III) complexes (C^N^N)Ir((III))(C^N^N) (denoted as 1 hereafter), (C^N^N)Ir((III))(N^C^N) (2), and (N^C^N)Ir((III))(N^C^N) (3) were investigated theoretically, where C^N^N = 6-phenyl-2,2'-bipyridine, N^C^N = 2,6-pyridyl-benzene. The ground- and excited-state geometries were optimized at the PBE0/LanL2DZ;6-31G* and uPBE0/LanL2DZ;6-31G* level of theory, respectively, within acetonitrile solvent simulated by PCM. The emission bands and singlet-triplet transition properties of 1 and 2 are well reproduced with TD-PBE0//Stuttgart;cc-pVTZ;cc-pVDZ level of theory. The quantum efficiencies of 1 and 2 that were obtained upon metallic character analysis are comparable with the observed efficiencies. The metallic character analysis also revealed that the theoretically designed isomer 3 would highly phosphorescent at 510 nm.
我们报告了三种三齿铱（III）配合物用于有机发光二极管（OLED）应用的理论研究。通过理论计算，研究了这些 Ir(III)配合物[(C^N^N)Ir((III))(C^N^N)]⁺(记为 1)、[(C^N^N)Ir((III))(N^C^N)]⁺(2)和[(N^C^N)Ir((III))(N^C^N)]⁺(3)的几何形状、电子结构、发光性质和量子效率，其中 C^N^N = 6-苯基-2,2'-联吡啶，N^C^N = 2,6-吡啶基苯。在 PCM 模拟的乙腈溶剂中，分别在 PBE0/LanL2DZ；6-31G和 uPBE0/LanL2DZ；6-31G理论水平上优化了基态和激发态几何形状。使用 TD-PBE0//Stuttgart；cc-pVTZ；cc-pVDZ 理论水平可以很好地再现 1 和 2 的发射带和单重态-三重态跃迁性质。通过金属特性分析获得的 1 和 2 的量子效率与观察到的效率相当。金属特性分析还表明，理论上设计的异构体 3 在 510nm 处具有很高的磷光效率。
