Theoretical study on the influence of different N<^>N ligands on the electronic structures and optoelectronic properties of heteroleptic Iridium(III) complexes
文献类型：期刊论文
| 作者 | Si YL ; Liu YQ ; Gahungu G ; Qu XC ; Wu ZJ |
| 刊名 | molecular physics
 |
| 出版日期 | 2013 |
| 卷号 | 111期号:24页码:3716-3725 |
| 关键词 | DENSITY-FUNCTIONAL THEORY POLARIZABLE CONTINUUM MODEL TRANSFER EXCITED-STATES LIGHT-EMITTING DEVICES IR(III) COMPLEXES PHOTOPHYSICAL PROPERTIES MOLECULAR MATERIAL ANCILLARY LIGANDS CHIRAL MOLECULES PHOSPHORESCENT |
| ISSN号 | 0026-8976 |
| 通讯作者 | wu zj |
| 中文摘要 | dft/tddft calculations were carried out to investigate the electronic structures, absorption and phosphorescence properties of a series of heteroleptic ir(iii) complexes consisting of two n-heterocyclic carbene ligands and a conjugated bicyclic n,n'-heteroaromatic (n<^>n) ligand. on the basis of the results reported herein, we attempt to explain the experimental observations according to which complex (mpmi)(2)ir(pybi) (1) [hmpmi = 1-(4-tolyl)-3-methyl-imidazole; hpybi = 2-(pyridin-2-yl)-1h-benzo[d]imidazole] emits green light with an extremely high-quantum phosphorescence efficiency (phi(pl)) of 79.3%, while a relatively lower phi(pl) (only 11%) was measured for (fpmi)(2)ir(tfpypz) (2) [fpmi = 1-(4-fluorophenyl)-3-methylimdazolin-2-ylidene-c, c-2'; tfpypz = 2-(3-(trifluoromethyl)-1h-pyrazol-5-yl)pyridinato] emitting blue light by tuning the n<^>n ligands. besides, we also designed (fpmi)(2)ir(pyn3) (3) [pyn3h = 2-(5-(trifluoromethyl)-2h-1,2,4-triazol-3-yl)pyridine] and (fpmi)(2)ir(pyn4) (4) [pyn4h = 2-(1h-tetrazol-5-yl)pyridine] to explore the influence of electron-withdrawing substituents on n<^>n ligands on the electronic and optical properties of these ir(iii) complexes. the results revealed that electron-withdrawing substituents can stabilise both homos and lumos and induce homo-lumo energy gap change. moreover, the emission properties can be significantly tuned by introducing different n<^>n ligands. while new insights were gained on structural and electronic properties, the extremely high phi(pl) of 1 was found to be not inherent to spin-orbital coupling effects, but determined by its large transition dipole moment (mu(s1)) upon s-0-s-1 transition compared with that of 2. on the basis of these results, the designed complexes 3 and 4 are considered to be the promising candidates for blue-emitting phosphorescence materials with higher phi(pl) than the complex 2. |
| 收录类别 | SCI收录期刊论文 |
| 语种 | 英语 |
| 公开日期 | 2014-04-15 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/49429]  |
| 专题 | 长春应用化学研究所_长春应用化学研究所知识产出_期刊论文 |
| 推荐引用方式 GB/T 7714 | Si YL,Liu YQ,Gahungu G,et al. Theoretical study on the influence of different N<^>N ligands on the electronic structures and optoelectronic properties of heteroleptic Iridium(III) complexes[J]. molecular physics,2013,111(24):3716-3725. |
| APA | Si YL,Liu YQ,Gahungu G,Qu XC,&Wu ZJ.(2013).Theoretical study on the influence of different N<^>N ligands on the electronic structures and optoelectronic properties of heteroleptic Iridium(III) complexes.molecular physics,111(24),3716-3725. |
| MLA | Si YL,et al."Theoretical study on the influence of different N<^>N ligands on the electronic structures and optoelectronic properties of heteroleptic Iridium(III) complexes".molecular physics 111.24(2013):3716-3725. |
入库方式： OAI收割
来源：长春应用化学研究所
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