论文部分内容阅读
采用密度泛函理论m PW1PW91方法研究了三氟甲基(CF3)基团修饰的一类Ir磷光材料,即Ir(C∧C)(ppy)2、Ir(C∧C)(ppy)(Ort CF3)、Ir(C∧C)(ppy)(Me CF3)和Ir(C∧C)(ppy)(Par CF3)[(C∧C:3-甲基-1-(2,4-甲基苯)-1H-咪唑;ppy:2-苯基吡啶,Ort CF3=2-(2-(三氟甲基)苯基)吡啶;Me CF3:2-(3-(三氟甲基)苯基)吡啶;Par CF3:2-(4-(三氟甲基)苯基)吡啶]的电子结构和光学性质.理论计算得到Ir(C∧C)(ppy)2的电子结构、吸收光谱和磷光光谱与实验结果吻合得较好.通过与实验分子Ir(C∧C)(ppy)2对比,向ppy的邻位和对位引入CF3基团加强金属和配体之间的作用力,提高空穴和电子注入能力,吸收和磷光发射光谱发生红移.尤其,Ir(C∧C)(ppy)-(Ort CF3)比其他配合物在发射磷光时金属到配体的电荷转移(3MLCT)的贡献大、跃迁偶极矩(μS1)大、d轨道能级分裂大,并且单三重态分裂能(ΔES1-T1)小,这表明设计的分子Ir(C∧C)(ppy)(Ort CF3)有望成为好的磷光发光材料.
Ir (C∧C) (ppy) 2, Ir (C∧C) (ppy) (Ort), a class of Ir phosphorescent materials modified by trifluoromethyl group (CF3) were studied by using density functional theory m PW1PW91. CF3), Ir (C∧C) (ppy) (Me CF3) and Ir (C∧C) (ppy) (Par CF3) [(C∧C: 3- Benzene) -1H-imidazole; ppy: 2-phenylpyridine Ort CF3 = 2- (2- (trifluoromethyl) phenyl) pyridine Me CF3: 2- (3- (trifluoromethyl) phenyl ) Electronic Structures and Optical Properties of Par CF3: 2- (4- (trifluoromethyl) phenyl) pyridine] The electronic structure, absorption spectra and phosphorescence of Ir (C∧C) The spectra agree well with the experimental results, and by contrast with the experimental molecule Ir (C∧C) (ppy) 2, the CF3 groups are introduced into ortho and para positions of ppy to enhance the interaction between the metal and the ligand, (Cpy) - (Ort CF3) than the other complexes at the time of phosphorescence emission of metal-to-ligand (3MLCT) (ΜS1), large d-orbital energy level splitting, and single triplet state splitting energy (ΔES1-T1) are small, suggesting that the designed molecule Ir (C∧C) (ppy) (Ort CF3) Is expected to be good phosphorescence Photosensitive material.