Tuning the electronic and phosphorescence properties of blue-emitting iridium(III) complexes through different cyclometalated ligand substituents: a theoretical investigation
文献类型：期刊论文
| 作者 | Li, Jieqiong1; Zhang, Qing1; He, Hongqing2 ; Wang, Li1; Zhang, Jinglai1
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| 刊名 | DALTON TRANSACTIONS
 |
| 出版日期 | 2015 |
| 卷号 | 44期号:18页码:8577-8589 |
| 英文摘要 | The geometric and electronic structures, phosphorescence properties and the organic light-emitting diode (OLED) performance of a series of Ir(III) complexes based on bis[(4,6-di-fluorophenyl)-pyridinato-N,C2']picolinate (FIrpic) were investigated by using density functional theory/time-dependent density functional theory (DFT/TD-DFT),including Ir(III)bis[2-(2,4-difluorophenyl)-4-(tert-butyl)pyridinato-N,C2']picolinate (1a), Ir(III)bis[2-(2,4-difluorophenyl)-4-(n-heptyl)pyridinato-N,C2']picolinate (2a), Ir(III)bis[2-(2,4-difluorophenyl)-4-(3-ethylheptyl)pyridinato-N,C2']picolinate (3a), Ir(III)bis[2-(2,4-difluorophenyl)-4-(2,4,6-trimethylphenyl)pyridinato-N,C2']picolinate (5a), and Ir(III)bis[2-(2,4-difluoro-3-(2,4,6-trimethylphenyl)phenyl)-pyridinato-N,C2'] picolinate (5b). To explore the influence of the substituted positions on the optical and electronic properties of the Ir(III) complexes, seven other new complexes were designed by introducing the substituted groups on the difluorophenyl rings or pyridine rings. After introducing the phenyl substituted groups on the pyridine or difluorophenyl rings of cyclometalated ligands, the HOMO-LUMO energy gap is decreased. Thus, the absorption spectra of 4a and 4b undergo a red-shifting, especially for 4a, and have a stronger absorption strength that will be beneficial to improving their quantum yields, which is proved by the further evaluation of the radiative (k(r)) and non-radiative (k(nr)) rate constants. The combinations of a larger (MLCT)-M-3-(MC)-M-3 energy gap, smaller Delta ES1-T1, and higher contribution of (MLCT)-M-3 in the emission process result in the higher quantum yields for complexes 4a and 4b. Besides, the designed complexes 4a and 4b are considered to be potential candidates as blue-emitting materials with better equilibrium between the hole transport (lambda(hole)) and electron transport (lambda(electron)). |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Chemistry, Inorganic & Nuclear |
| 研究领域[WOS] | Chemistry |
| 关键词[WOS] | DENSITY-FUNCTIONAL THEORY ; GENERALIZED-GRADIENT-APPROXIMATION ; IR(III) COMPLEXES ; PHOTOPHYSICAL PROPERTIES ; EXCITED-STATES ; AB-INITIO ; TRANSITION-ELEMENTS ; DIIMINE COMPLEXES ; ORBITAL ENERGIES ; EFFICIENCY |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000353643300026 |
| 公开日期 | 2015-07-14 |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/2316]  |
| 专题 | 武汉物理与数学研究所_理论与交叉研究部 |
| 作者单位 | 1.Henan Univ, Coll Chem & Chem Engn, Inst Environm & Analyt Sci, Kaifeng 475004, Henan, Peoples R China 2.Chinese Acad Sci, Wuhan Inst Phys & Math, Wuhan Ctr Magnet Resonance, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Peoples R China |
| 推荐引用方式 GB/T 7714 | Li, Jieqiong,Zhang, Qing,He, Hongqing,et al. Tuning the electronic and phosphorescence properties of blue-emitting iridium(III) complexes through different cyclometalated ligand substituents: a theoretical investigation[J]. DALTON TRANSACTIONS,2015,44(18):8577-8589. |
| APA | Li, Jieqiong,Zhang, Qing,He, Hongqing,Wang, Li,&Zhang, Jinglai.(2015).Tuning the electronic and phosphorescence properties of blue-emitting iridium(III) complexes through different cyclometalated ligand substituents: a theoretical investigation.DALTON TRANSACTIONS,44(18),8577-8589. |
| MLA | Li, Jieqiong,et al."Tuning the electronic and phosphorescence properties of blue-emitting iridium(III) complexes through different cyclometalated ligand substituents: a theoretical investigation".DALTON TRANSACTIONS 44.18(2015):8577-8589. |
入库方式： OAI收割
来源：武汉物理与数学研究所
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