Effect of Intermolecular Excited-state Interaction on Vibrationally Resolved Optical Spectra in Organic Molecular Aggregates
文献类型：期刊论文
| 作者 | Li Wenqiang1; Peng Qian2; Xie Yujun3; Zhang Tian1; Shuai Zhigang1 |
| 刊名 | ACTA CHIMICA SINICA
 |
| 出版日期 | 2016-11-15 |
| 卷号 | 74期号:11页码:902-909 |
| 关键词 | Organic Molecular Aggregate Frenkel Exciton Model Intramolecular Vibronic Coupling Intermolecular Exciton Coupling Qm/mm |
| 英文摘要 | The optical spectra are effective means to reveal the molecular interactions and the luminescent mechanism of the. organic molecules in aggregates. Herein, we systematically investigate the crystalline state vibrationally resolved absorption and emission spectra for a series of AlEgens and non-AlEgens by considering intermolecular excited state interaction by using Frenkel-exciton model coupled with quantum mechanics and molecular mechanics (QM/MM) calculations. It is found that the competition between the intramolecular vibronic coupling (lambda) and the intermolecular exciton coupling (J) governs the crystalline aggregate spectral characters. At room temperature, when J/lambda value is larger than a critical value (ca. 0.17), the exciton coupling would have a large effect on the optical spectra. For face-to-face H-aggregates, only when both intermolecular electrostatic and excitonic couplings are considered, can one obtain calculated vibrationally resolved spectra and well reproduce the experimental results, namely, remarkable blue-shift in absorption but much less red-shift in emission when compared with the gas-phase. The optical spectra of the AIR-active aggregates are determined by the intramolecular vibronic coupling because the ratio J/lambda is less than the critical value. |
| 语种 | 英语 |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/38030]  |
| 专题 | 化学研究所_有机固体实验室 |
| 作者单位 | 1.Tsinghua Univ, Dept Chem, Beijing 100084, Peoples R China 2.Chinese Acad Sci, Inst Chem, Beijing 100190, Peoples R China 3.Wuhan Univ, Dept Chem, Wuhan 430072, Peoples R China |
| 推荐引用方式 GB/T 7714 | Li Wenqiang,Peng Qian,Xie Yujun,et al. Effect of Intermolecular Excited-state Interaction on Vibrationally Resolved Optical Spectra in Organic Molecular Aggregates[J]. ACTA CHIMICA SINICA,2016,74(11):902-909. |
| APA | Li Wenqiang,Peng Qian,Xie Yujun,Zhang Tian,&Shuai Zhigang.(2016).Effect of Intermolecular Excited-state Interaction on Vibrationally Resolved Optical Spectra in Organic Molecular Aggregates.ACTA CHIMICA SINICA,74(11),902-909. |
| MLA | Li Wenqiang,et al."Effect of Intermolecular Excited-state Interaction on Vibrationally Resolved Optical Spectra in Organic Molecular Aggregates".ACTA CHIMICA SINICA 74.11(2016):902-909. |
入库方式： OAI收割
来源：化学研究所
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