Injection, transport, absorption and phosphorescence properties of a series of platinum (II) complexes with N-heterocyclic carbenes: a DFT and time-dependent DFT study
文献类型：期刊论文
| 作者 | Li, Leijiao ; Liu, Xiaojuan ; Feng, Jing ; Song,Shuyan ; Zhang,Hongjie |
| 刊名 | journal of molecular modeling
 |
| 出版日期 | 2014 |
| 卷号 | 20期号:10页码:5460-5468 |
| 关键词 | EFFECTIVE CORE POTENTIALS HIGHLY EFFICIENT AB-INITIO IRIDIUM(III) COMPLEXES MOLECULAR CALCULATIONS CIRCULAR-DICHROISM ELECTRON-TRANSFER BLUE DEVICES ELECTROPHOSPHORESCENCE |
| 通讯作者 | zhang,hj |
| 英文摘要 | the ground and excited states, charge injection/transport, and phosphorescence properties of five n heterocyclic carbine-functionalized ptii complexes were investigated by using the dft method. by analyzing the nonradiative (k(nr)) rate constant and energies at s opt 0 and t opt 1 states, it is possible to forecast that bc5 with the pyrrole ligand has a higher phosphorescence quantum yield than any of the other four complexes. thus, we consider that bc5 will be an efficient phosphorescent material that has balanced electron/hole-transport performance as well as high phosphorescence quantum yield. the calculated results indicate that, for the studied complexes, the nature of the ligand strongly affected the energy of the emissive state and was able to tune the emission color. we hope that our study will aid better understanding of the structure-property relationship of phosphorescent pt (ii) complexes and provide constructive information for designing novel and highly efficient oled materials in the future. |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000343720200003 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/57497]  |
| 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, Leijiao,Liu, Xiaojuan,Feng, Jing,et al. Injection, transport, absorption and phosphorescence properties of a series of platinum (II) complexes with N-heterocyclic carbenes: a DFT and time-dependent DFT study[J]. journal of molecular modeling,2014,20(10):5460-5468. |
| APA | Li, Leijiao,Liu, Xiaojuan,Feng, Jing,Song,Shuyan,&Zhang,Hongjie.(2014).Injection, transport, absorption and phosphorescence properties of a series of platinum (II) complexes with N-heterocyclic carbenes: a DFT and time-dependent DFT study.journal of molecular modeling,20(10),5460-5468. |
| MLA | Li, Leijiao,et al."Injection, transport, absorption and phosphorescence properties of a series of platinum (II) complexes with N-heterocyclic carbenes: a DFT and time-dependent DFT study".journal of molecular modeling 20.10(2014):5460-5468. |
入库方式： OAI收割
来源：长春应用化学研究所
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