Electrostatic Interaction-Induced Room-Temperature Phosphorescence in Pure Organic Molecules from QM/MM Calculations
文献类型：期刊论文
| 作者 | Ma, Huili1; Shi, Wen1; Ren, Jiajun1; Li, Wenqiang1; Peng, Qian2; Shuai, Zhigang1 |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY LETTERS
 |
| 出版日期 | 2016-08-04 |
| 卷号 | 7期号:15页码:2893-2898 |
| 英文摘要 | Room temperature phosphorescence (RTP) from pure organic material is rare due to the low phosphorescence quantum efficiency. That is why the recent discovery of crystallization induced RTP for several organic molecules aroused strong interests. Through a combined quantum and molecular mechanics CASPT2/AMBER scheme taking terephthalic acid (TPA) as example, we found that electrostatic interaction not only can induce an enhanced radiative decay T-1 -> S-0 through the dipole-allowed S-1 intermediate state, but also can hinder the nonradiative decay process upon crystallization. From gas phase to crystal, the nature of S-1 state is converted to (1)(pi,pi*) from (1)(n,pi*) character, enhancing transition dipole moment and serving as an efficient intermediate radiative pathway for T-1 -> S-0 transition, and eventually leading to a boosted RTP. The intermolecular packing also blocks the nonradiative decay channel of the high-frequency C=O stretching vibration with large vibronic coupling, rather than the conventional low-frequency aromatic rotation in crystal. This mechanism also holds for other organic compounds that contain both ketones and aromatic rings. |
| 收录类别 | SCI |
| 语种 | 英语 |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/35341]  |
| 专题 | 化学研究所_有机固体实验室 |
| 作者单位 | 1.Tsinghua Univ, Dept Chem, Key Lab Organ OptoElect & Mol Engn, Beijing 100084, Peoples R China 2.Chinese Acad Sci, Inst Chem, BNLMS, Key Lab Organ Solids, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Ma, Huili,Shi, Wen,Ren, Jiajun,et al. Electrostatic Interaction-Induced Room-Temperature Phosphorescence in Pure Organic Molecules from QM/MM Calculations[J]. JOURNAL OF PHYSICAL CHEMISTRY LETTERS,2016,7(15):2893-2898. |
| APA | Ma, Huili,Shi, Wen,Ren, Jiajun,Li, Wenqiang,Peng, Qian,&Shuai, Zhigang.(2016).Electrostatic Interaction-Induced Room-Temperature Phosphorescence in Pure Organic Molecules from QM/MM Calculations.JOURNAL OF PHYSICAL CHEMISTRY LETTERS,7(15),2893-2898. |
| MLA | Ma, Huili,et al."Electrostatic Interaction-Induced Room-Temperature Phosphorescence in Pure Organic Molecules from QM/MM Calculations".JOURNAL OF PHYSICAL CHEMISTRY LETTERS 7.15(2016):2893-2898. |
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来源：化学研究所
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