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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*
School of Physics and Optoelectronic Technology, and College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024, China
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*
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
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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