The effect of CN-substitution on the electronic and photophysical properties of bis(carbene) Ir(III) complexes containing 2-(1H-pyrazol-5-yl)pyridinato ancillary ligand: A theoretical perspective
文献类型：期刊论文
| 作者 | Liu,Yuqi ; Sun,Xiaobo ; Wang,Ying ; Wu,Zhijian |
| 刊名 | synthetic metals
 |
| 出版日期 | 2014 |
| 卷号 | 195期号:9页码:16-22 |
| 关键词 | LIGHT-EMITTING-DIODES DENSITY-FUNCTIONAL THEORY BLUE ORGANIC ELECTROPHOSPHORESCENCE EFFECTIVE CORE POTENTIALS CYCLOMETALATED IRIDIUM COMPLEXES HETEROCYCLIC CARBENE LIGANDS AB-INITIO MOLECULAR CALCULATIONS ELECTROLUMINESCENT DEVICES OPTOELECTRONIC PROPERTIES |
| 通讯作者 | wang,y |
| 英文摘要 | the electronic structures and photophysical properties of four heteroleptic ir(iii) complexes 1 [(mepmi)(2)ir(pypz)], 2[(cnpmi)(mepmi)ir(pypz)1, 3[(mepmi)(cnpmi)ir(pypz)] and 4 [(cnpmi)(2)ir(pypz)] (where mepmi = 1-(4-methyl-phenyi)-3-methylimdazolin-2-ylidene-c,c-2'; cnpmi=1-(4-cyanophenyl)-3-methylimdazolin-2-ylidene-c,c-2'; pypz =2-(1h-pyrazol-5-yl)pyridinato) are investigated using the density functional method. the influence of different positions and numbers of cn-substitution has been explored. the calculated results reveal that the introduction of cn substituent leads to lowered homo and lumo energy levels, increased homo-lumo energy gaps, and the enhanced intensity of the absorption spectra. meanwhile, the cn-substitution in carbene ligand is found to be an efficient approach of tuning the emitting color. the one cn substituent in 2 leads to an obvious blue shift of emission spectra, while a slight red shift is observed for the 3 and 4 in comparison with i. the qualitative analysis on the quantum yields of four complexes has been carried out with the assistance of delta es1-t1 (singlet-triplet energy splitting), mlct% (metal-based charge transfer contribution in t-1 state) and mu(s1), (s-0 -> s-1 transition electric dipole moment). it showed that the designed complex 2 and 3 with one cn substituent in carbene ligand may be the potential blue-emitting materials and possess high quantum efficiency. (c) 2014 elsevier b.v. all rights reserved. |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000341469300003 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/57427]  |
| 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,Yuqi,Sun,Xiaobo,Wang,Ying,et al. The effect of CN-substitution on the electronic and photophysical properties of bis(carbene) Ir(III) complexes containing 2-(1H-pyrazol-5-yl)pyridinato ancillary ligand: A theoretical perspective[J]. synthetic metals,2014,195(9):16-22. |
| APA | Liu,Yuqi,Sun,Xiaobo,Wang,Ying,&Wu,Zhijian.(2014).The effect of CN-substitution on the electronic and photophysical properties of bis(carbene) Ir(III) complexes containing 2-(1H-pyrazol-5-yl)pyridinato ancillary ligand: A theoretical perspective.synthetic metals,195(9),16-22. |
| MLA | Liu,Yuqi,et al."The effect of CN-substitution on the electronic and photophysical properties of bis(carbene) Ir(III) complexes containing 2-(1H-pyrazol-5-yl)pyridinato ancillary ligand: A theoretical perspective".synthetic metals 195.9(2014):16-22. |
入库方式： OAI收割
来源：长春应用化学研究所
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