Enhancing the blue phosphorescence of iridium complexes with a dicyclometalated phosphite ligand via aza-substitution: a density functional theory investigation
文献类型：期刊论文
| 作者 | Godefroid, Gahungu ; Liu Yuqi ; Si Yanling |
| 刊名 | journal of materials chemistry c
 |
| 出版日期 | 2014 |
| 卷号 | 2期号:39页码:8364-8372 |
| 关键词 | LIGHT-EMITTING DEVICES MOLECULAR-ORBITAL METHODS ANCILLARY LIGANDS IR(III) COMPLEXES ENERGY-TRANSFER EFFICIENCY ELECTROPHOSPHORESCENCE APPROXIMATION EMISSION GEOMETRY |
| 通讯作者 | wu,zj |
| 英文摘要 | electronic structure methods based on judiciously chosen dft and td-dft approaches were applied to explore the influence of aza-substitution on the geometrical, electronic and photophysical properties of iridium complexes of dicyclometalated phosphite recently reported as good blue phosphorescents (angew. chem. int. ed., 2011, 123, 3240). with respect to the pristine molecule, the frontier molecular orbitals (homo & lumo) were found to be stabilized upon aza-substitution, with the magnitude of the decrease in orbital energy depending on the position of the substitution. the results also revealed a slightly enhanced lumo-homo energy gap and consequently a deep blue shifted phosphorescence spectrum. in addition, the electron affinity, ionization potential, and charge mobility, which are some other key factors in the design of optoelectronic materials, were found to be in general, improved by the aza-substitution considered in this study. when compared to the parent molecule, the aza-substituted counterparts show a destabilized metal centered ((mc)-m-3 d-d*) triplet and larger energy separation from the low-lying ((mlct)-m-3 pi-pi*) triplet, which is likely to enhance the phosphorescence efficiency reported. these features make aza-substitution an efficient strategy to increase the (mlct)-m-3 pi-pi*-(mc)-m-3 d-d* energy splitting without altering the blue emission of the type of complexes studied. |
| 收录类别 | SCI |
| 语种 | 英语 |
| 公开日期 | 2015-10-27 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/56232]  |
| 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 | Godefroid, Gahungu,Liu Yuqi,Si Yanling. Enhancing the blue phosphorescence of iridium complexes with a dicyclometalated phosphite ligand via aza-substitution: a density functional theory investigation[J]. journal of materials chemistry c,2014,2(39):8364-8372. |
| APA | Godefroid, Gahungu,Liu Yuqi,&Si Yanling.(2014).Enhancing the blue phosphorescence of iridium complexes with a dicyclometalated phosphite ligand via aza-substitution: a density functional theory investigation.journal of materials chemistry c,2(39),8364-8372. |
| MLA | Godefroid, Gahungu,et al."Enhancing the blue phosphorescence of iridium complexes with a dicyclometalated phosphite ligand via aza-substitution: a density functional theory investigation".journal of materials chemistry c 2.39(2014):8364-8372. |
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。