Theoretical study on the influence of ancillary and cyclometalated ligands on the electronic structures and optoelectronic properties of heteroleptic iridium(III) complexes
文献类型：期刊论文
| 作者 | Liu YQ ; Gahungu G ; Sun XB ; Su JJ ; Qu XC ; Wu ZJ |
| 刊名 | dalton transactions
 |
| 出版日期 | 2012 |
| 卷号 | 41期号:25页码:7595-7603 |
| 关键词 | DENSITY-FUNCTIONAL THEORY LIGHT-EMITTING-DIODES HETEROCYCLIC CARBENE LIGANDS POLARIZABLE CONTINUUM MODEL ELECTROPHOSPHORESCENT DEVICES TRANSPORTING MATERIALS EXCITATION-ENERGIES IR(III) COMPLEXES BLUE EFFICIENCY |
| ISSN号 | 1477-9226 |
| 通讯作者 | wu zj |
| 中文摘要 | we report a theoretical analysis of a series of heteroleptic iridium(iii) complexes (dox)(2)ir(acac) [dox = 2,5-diphenyl-1,3,4-oxadiazolato-n,c-2, acac = acetylacetonate] (1a), (fox)(2)ir(acac) [fox = 2,5-bis-(4-fluorophenyl)-1,3,4-oxadiazolato-n,c-2] (1b), (fox)(2)ir(et(2)dtc) [et(2)dtc = n,n'-diethyldithiocarbamate] (2), (fox)(2)ir(et(2)dtp) [et(2)dtp = o,o'-diethyldithiophosphate] (3), (pypz)(2)ir(acac) [pypz = 3,5-di(2-pyridyl)-pyrazole] (4a), (o-pypz)(2)ir(acac) (4b), (s-pypz)(2)ir(acac) (4c) and (bptz)(2)ir(acac) [bptz = 3-tert-butyl-5-(2-pyridyl) triazole] (5) by using the density functional theory (dft) method to investigate their electronic structures and photophysical properties and obtain further insights into the phosphorescent efficiency mechanism. meanwhile, we also investigate the influence of ancillary and cyclometalated ligands on the properties of the above complexes. the results reveal that the nature of the ancillary ligands can influence the electron density distributions of frontier molecular orbitals and their energies, resulting in change in transition character and emission color, while the different cyclometalated ligands have a large impact on the charge transfer performances of the studied complexes. the calculated absorption and luminescence properties of the four complexes 1a, 1b, 2 and 3 are compared with the available experimental data and a good agreement is obtained. further, the assumed complexes 4a and 4b possess better charge transfer abilities and more balanced charge transfer rates, and they are potential candidates as blue-emitting materials. |
| 收录类别 | SCI收录期刊论文 |
| 语种 | 英语 |
| WOS记录号 | WOS:000304912000018 |
| 公开日期 | 2013-06-30 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/48538]  |
| 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 | Liu YQ,Gahungu G,Sun XB,et al. Theoretical study on the influence of ancillary and cyclometalated ligands on the electronic structures and optoelectronic properties of heteroleptic iridium(III) complexes[J]. dalton transactions,2012,41(25):7595-7603. |
| APA | Liu YQ,Gahungu G,Sun XB,Su JJ,Qu XC,&Wu ZJ.(2012).Theoretical study on the influence of ancillary and cyclometalated ligands on the electronic structures and optoelectronic properties of heteroleptic iridium(III) complexes.dalton transactions,41(25),7595-7603. |
| MLA | Liu YQ,et al."Theoretical study on the influence of ancillary and cyclometalated ligands on the electronic structures and optoelectronic properties of heteroleptic iridium(III) complexes".dalton transactions 41.25(2012):7595-7603. |
入库方式： OAI收割
来源：长春应用化学研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。