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Experimental and Theoretical Investigation on Excited State Intramolecular Proton Transfer Coupled Charge Transfer Reaction of Baicalein
Shan-shan Hu,Kun Liu,Qian-qian Ding,Wei Peng*,Mao-du Chen*
Author NameAffiliationE-mail
Shan-shan Hu School of Physics and Optoelectronic Technology, and College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024, China  
Kun Liu School of Physics and Optoelectronic Technology, and College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024, China  
Qian-qian Ding School of Physics and Optoelectronic Technology, and College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024, China  
Wei Peng* School of Physics and Optoelectronic Technology, and College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024, China wpeng@dlut.edu.cn 
Mao-du Chen* School of Physics and Optoelectronic Technology, and College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024, China mdchen@dlut.edu.cn 
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.
Key words:  Excited state intramolecular proton transfer, Intramolecular charge transfer, Time-dependent density functional theory, Dark state, Baicalein
FundProject:
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
胡闪闪,刘琨,丁倩倩,彭伟*,陈茂笃*
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
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
DOI:10.1063/1674-0068/27/01/51-56
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