| Luminescent properties of thermally activated delayed fluorescence molecule with intramolecular π-π interaction between donor and acceptor |
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| 引用本文： | 蔡磊,范建忠,孔祥朋,蔺丽丽,王传奎.Luminescent properties of thermally activated delayed fluorescence molecule with intramolecular π-π interaction between donor and acceptor[J].中国物理 B,2017,26(11):118503-118503. |
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| 作者姓名： | 蔡磊 范建忠 孔祥朋 蔺丽丽 王传奎 |
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| 作者单位： | Shandong Province Key Laboratory of Medical Physics and Image Processing Technology, School of Physics and Electronics, Shandong Normal University, Ji'nan 250014, China |
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| 基金项目： | Project supported by the National Natural Science Foundation of China (Grant Nos. 11374195 and 21403133), Taishan Scholar Project of Shandong Normal University, China, the Promotive Research Fund for Excellent Young and Middle-aged Scientists of Shandong Province, China (Grant No. BS2014cl001), and the China Postdoctoral Science Foundation (Grant No. 2014M560571). |
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| 摘 要： | Influence of intramolecular π-π interaction on the luminescent properties of thermally activated delayed fluorescence(TADF) molecule(3, 5-bis(3,6-di-tert-butyl-9 H-carbazol-9-yl)-phenyl)(pyridin-4-yl) methanone(DTCBPY) is theoretically studied by using the density functional theory(DFT) and time-dependent density functional theory(TD-DFT).Four conformations(named as A, B, C, and D) of the DTCBPY can be found by relax scanning, and the configuration C corresponds to the luminescent molecule detected experimentally. Besides, we calculate the proportion of each conformation by Boltzmann distribution, high configuration ratios(44% and 52%) can be found for C and D. Moreover, C and D are found to exist with an intramolecular π-π interaction between one donor and the acceptor; the intramolecular interaction brings a smaller Huang-Rhys factor and reduced reorganization energy. Our work presents a rational explanation for the experimental results and demonstrates the importance of the intramolecular π-π interaction to the photophysical properties of TADF molecules.
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| 收稿时间： | 2017-07-02 |
Luminescent properties of thermally activated delayed fluorescence molecule with intramolecular π-π interaction betweendonor and acceptor |
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| Institution: | Shandong Province Key Laboratory of Medical Physics and Image Processing Technology, School of Physics and Electronics, Shandong Normal University, Ji'nan 250014, China |
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| Abstract: | Influence of intramolecular π-π interaction on the luminescent properties of thermally activated delayed fluorescence (TADF) molecule (3, 5-bis(3,6-di-tert-butyl-9H-carbazol-9-yl)-phenyl)(pyridin-4-yl) methanone (DTCBPY) is theoretically studied by using the density functional theory (DFT) and time-dependent density functional theory (TD-DFT). Four conformations (named as A, B, C, and D) of the DTCBPY can be found by relax scanning, and the configuration C corresponds to the luminescent molecule detected experimentally. Besides, we calculate the proportion of each conformation by Boltzmann distribution, high configuration ratios (44% and 52%) can be found for C and D. Moreover, C and D are found to exist with an intramolecular π-π interaction between one donor and the acceptor; the intramolecular interaction brings a smaller Huang-Rhys factor and reduced reorganization energy. Our work presents a rational explanation for the experimental results and demonstrates the importance of the intramolecular π-π interaction to the photophysical properties of TADF molecules. |
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| Keywords: | thermally activated delayed fluorescence intramolecular π-π interaction Huang-Rhys factor and reorganization energy aggregation induced enhanced emission |
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