Theoretical Study on Phosphorescence Efficiency and Color Tuning from Orange to Blue-Green of Ir(III) Complexes Based on Substituted 2-Phenylimidazo[1,2-a]pyridine Ligand
文献类型：期刊论文
| 作者 | Li XN ; Wu ZJ ; Li XY ; Zhang HJ ; Liu XJ |
| 刊名 | journal of computational chemistry
 |
| 出版日期 | 2011 |
| 卷号 | 32期号:6页码:1033-1042 |
| 关键词 | DENSITY-FUNCTIONAL THEORY LIGHT-EMITTING DEVICES CYCLOMETALATED IRIDIUM(III) COMPLEXES DIFFERENT ANCILLARY LIGANDS EFFECTIVE CORE POTENTIALS EXCITED-STATES ELECTROLUMINESCENT PROPERTIES PHOTOPHYSICAL PROPERTIES REORGANIZATION ENERGIES PLATINUM(II) COMPLEXES |
| ISSN号 | 0192-8651 |
| 通讯作者 | zhang hj |
| 中文摘要 | the geometrical structures, phosphorescence quantum yields, and electroluminescence (el) efficiency of six iridium(iii) complexes containing 2-phenylimidazo[1,2-a] pyridine ligand are investigated by density functional theory (dft), which show a wide color tuning of photoluminescence from orange (lambda(em) = 550 nm) to blue-green (lambda(em) = 490 nm). the calculated results shed some light on the reasons of the remarkably manipulated excited-state and el properties through substitution effect. the mulliken charge calculation reveals that attached -cf(3) groups on phenyl and imidazo[1,2-a]pyridine (impy) moieties (4) can make both of them as electron-deficient region, which will lead to the contraction of the whole coordination sphere and strengthen the metal-ligand interaction. while attaching two -cf(3) groups on phenyl ring can make it more electron-deficient, which will induce electron transferring from acac and impy fragment to phenyl ring, and also result in the contracted structure. the largest metal-to-ligand charge transfer ((3)mlct) character and the smaller s(1)-t(1) energy gap (delta e(s1-t1)) value increase the emission quantum yields of 4 and 6 than other complexes. for el efficiency, because of the similar highest occupied molecular orbital (homo) levels of 4 and 6 to that of holes injection material poly(n-vinylcarbazole) (pvk) and the larger dipole moments, majority hole will be accumulated on the homo of 4 and 6. combination with the lower lowest unoccupied molecular orbital energy levels compared with pvk, the recombination zones of 4 and 6 can be well confined within emitting material layer (eml) and lead to the higher el efficiency. (c) 2010 wiley periodicals, inc. j comput chem 32: 1033-1042, 2011 |
| 收录类别 | SCI收录期刊论文 |
| 语种 | 英语 |
| WOS记录号 | WOS:000288401000003 |
| 公开日期 | 2012-06-11 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/44685]  |
| 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 | Li XN,Wu ZJ,Li XY,et al. Theoretical Study on Phosphorescence Efficiency and Color Tuning from Orange to Blue-Green of Ir(III) Complexes Based on Substituted 2-Phenylimidazo[1,2-a]pyridine Ligand[J]. journal of computational chemistry,2011,32(6):1033-1042. |
| APA | Li XN,Wu ZJ,Li XY,Zhang HJ,&Liu XJ.(2011).Theoretical Study on Phosphorescence Efficiency and Color Tuning from Orange to Blue-Green of Ir(III) Complexes Based on Substituted 2-Phenylimidazo[1,2-a]pyridine Ligand.journal of computational chemistry,32(6),1033-1042. |
| MLA | Li XN,et al."Theoretical Study on Phosphorescence Efficiency and Color Tuning from Orange to Blue-Green of Ir(III) Complexes Based on Substituted 2-Phenylimidazo[1,2-a]pyridine Ligand".journal of computational chemistry 32.6(2011):1033-1042. |
入库方式： OAI收割
来源：长春应用化学研究所
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