| 黄芩素激发态分子内质子转移耦合电荷转移反应的实验和理论研究 |
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| 引用本文： | 胡闪闪,刘琨,丁倩倩,彭伟,陈茂笃.黄芩素激发态分子内质子转移耦合电荷转移反应的实验和理论研究[J].化学物理学报,2014,27(1):51-56. |
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| 作者姓名： | 胡闪闪 刘琨 丁倩倩 彭伟 陈茂笃 |
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| 作者单位： | 大连理工大学物理与光电工程学院和高科技研究院，大连116024;大连理工大学物理与光电工程学院和高科技研究院，大连116024;大连理工大学物理与光电工程学院和高科技研究院，大连116024;大连理工大学物理与光电工程学院和高科技研究院，大连116024;大连理工大学物理与光电工程学院和高科技研究院，大连116024 |
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| 摘 要： | 通过稳态光谱实验和量子化学计算相结合，研究了黄芩素激发态质子转移耦合电荷转移的反应. 实验和计算中S1态吸收峰的缺失表明S1态是暗态. S1暗态导致在实验中观察不到黄芩素在乙醇溶液中的荧光峰，且固体的荧光峰很弱. 黄芩素分子的前线分子轨道和电荷差异密度表明S1态是电荷转移态，然而S2态是局域激发态. 计算的黄芩素分子的势能曲线在激发态只有一个稳定点，这表明了黄芩素激发态分子内质子转移的过程是一个无
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| 关 键 词： | 激发态分子内质子转移，分子内电荷转移，含时密度泛函，暗态，黄芩素 |
| 收稿时间： | 7/1/2013 12:00:00 AM |
Experimental and Theoretical Investigation on Excited State Intramolecular Proton Transfer Coupled Charge Transfer Reaction of Baicalein |
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| Shan-shan Hu,Kun Liu,Qian-qian Ding,Wei Peng and Mao-du Chen.Experimental and Theoretical Investigation on Excited State Intramolecular Proton Transfer Coupled Charge Transfer Reaction of Baicalein[J].Chinese Journal of Chemical Physics,2014,27(1):51-56. |
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| Authors: | Shan-shan Hu Kun Liu Qian-qian Ding Wei Peng and Mao-du Chen |
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| Institution: | School of Physics and Optoelectronic Technology, and College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024, China;School of Physics and Optoelectronic Technology, and College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024, China;School of Physics and Optoelectronic Technology, and College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024, China;School of Physics and Optoelectronic Technology, and College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024, China;School of Physics and Optoelectronic Technology, and College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024, China |
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| Abstract: | The excited state intramolecular proton transfer (ESIPT) coupled charge transfer of baicalein has been investigated using steady-state spectroscopic experiment and quantum chemistry calculations. The absence of the absorption peak from S1 excited state both in the experi-mental and calculated absorption spectra indicates that S1 is a dark state. The dark excited state S1 results in the very weak fluorescence of solid baicalein in the experiment. The fron-
tier molecular orbital and the charge difference densities of baicalein show clearly that the S1 state is a charge-transfer state whereas the S2 state is a locally excited state. The only one stationary point on the potential energy profile of excited state suggests that the ESIPT reaction of baicalein is a barrierless process. |
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| Keywords: | Excited state intramolecular proton transfer Intramolecular charge transfer Time-dependent density functional theory Dark state Baicalein |
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