Influences of Conjugation Extent on the Aggregation-Induced Emission Quantum Efficiency in Silole Derivatives: A Computational Study
文献类型：期刊论文
| 作者 | Xie, Yujun1,2; Zhang, Tian3; Li, Zhen2; Peng, Qian1; Yi, Yuanping1; Shuai, Zhigang3 |
| 刊名 | CHEMISTRY-AN ASIAN JOURNAL
 |
| 出版日期 | 2015-10-01 |
| 卷号 | 10期号:10页码:2154-2161 |
| 关键词 | aggregation-induced emission excited state radiative and non-radiative decay rate constants fluorescence quantum efficiency QM/MM calculation photophysics siloles |
| 英文摘要 | The photophysical properties of a series of silole derivatives, with hydrogen (TPS), bromine (BrTPS), and conjugated phenyl (HPS), triphenylsilyethynyl (BTPES), and dimethylfluorene (BFTPS) substituents at 2,5-positions in both gas and aggregate phases have been investigated computationally by employing the correlation function rate formalism coupled with a hybrid quantum/molecular mechanics (QM/MM) approach. It is found that the solid-state fluorescence quantum efficiency first increases sharply with the degree of pi-conjugation of the 2,5-substituents, then levels off, and finally starts to decrease slightly. This is because the side-group conjugation tends to enhance the radiative decay rate in both gas and solid phases. However, a further increase in conjugation leads to saturation in the radiative decay rate but increases the non-raditiave decay rate due to the decreased energy gap. |
| 收录类别 | SCI |
| 语种 | 英语 |
| 公开日期 | 2016-05-09 |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/28905]  |
| 专题 | 化学研究所_有机固体实验室 |
| 作者单位 | 1.Chinese Acad Sci, Inst Chem, BNLMS, Key Lab Organ Solids, Beijing 100190, Peoples R China 2.Wuhan Univ, Dept Chem, Wuhan 430072, Peoples R China 3.Tsinghua Univ, Dept Chem, Key Lab Organ OptoElectron & Mol Engn, Beijing 100084, Peoples R China |
| 推荐引用方式 GB/T 7714 | Xie, Yujun,Zhang, Tian,Li, Zhen,et al. Influences of Conjugation Extent on the Aggregation-Induced Emission Quantum Efficiency in Silole Derivatives: A Computational Study[J]. CHEMISTRY-AN ASIAN JOURNAL,2015,10(10):2154-2161. |
| APA | Xie, Yujun,Zhang, Tian,Li, Zhen,Peng, Qian,Yi, Yuanping,&Shuai, Zhigang.(2015).Influences of Conjugation Extent on the Aggregation-Induced Emission Quantum Efficiency in Silole Derivatives: A Computational Study.CHEMISTRY-AN ASIAN JOURNAL,10(10),2154-2161. |
| MLA | Xie, Yujun,et al."Influences of Conjugation Extent on the Aggregation-Induced Emission Quantum Efficiency in Silole Derivatives: A Computational Study".CHEMISTRY-AN ASIAN JOURNAL 10.10(2015):2154-2161. |
入库方式： OAI收割
来源：化学研究所
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