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Effect of solvent environment on excited state intramolecular proton transfer in 2-(4-(dimethylamino)phenyl)-3-hydroxy-6,7-dimethoxy-4h-chromen-4-one

文献类型：期刊论文

作者Chen, Yunpeng1,2; Yang, Yunfan2; Zhao, Yu2; Liu, Shixing2; Li, Yongqing2
刊名PHYSICAL CHEMISTRY CHEMICAL PHYSICS
出版日期2019-08-28
卷号21期号:32页码:17711-17719
ISSN号1463-9076
DOI10.1039/c9cp03752g
通讯作者Liu, Shixing(liushixing@lnu.edu.cn) ; Li, Yongqing(yqli@lnu.edu.cn)
英文摘要The new ratiometric fluorescent probe 2-(4-(dimethylamino)phenyl)-3-hydroxy-6,7-dimethoxy-4h-chromen-4-one (HOF) monitoring of methanol in biodiesel was discovered experimentally (T. Y. Qin et al., Sens. Actuators, B, 2018, 277, 484-491). But the experimental study did not report the reaction mechanism in detail. In this study, density functional theory (DFT) and time-density functional theory (TDDFT) methods were used to theoretically study the excited-state intramolecular proton transfer (ESIPT) process of the HOF molecule. The molecular structure in the ground state and the excited state was optimized, and the infrared vibrational spectra, the frontier molecular orbitals, the charge transfer, the potential energy curves and the transition-state structures were calculated. The calculated results prove that the solvent polarity has a great influence on the ESIPT reaction of the HOF molecule. As the solvent polarity increased, the intensity of the intramolecular hydrogen bond decreased, and ESIPT was more difficult to occur. This work has studied the mechanism of the ESIPT reaction in more detail, and paved the way for future research on HOF molecules.
WOS关键词MECHANISM ; GEOMETRIES ; DESIGN
资助项目Natural Science Foundation of Liaoning Province[20170540408] ; High-level Innovative Talents Program of Shenyang City[RC180230] ; Youth Program of the Educational Department of Liaoning Province[LQN201703]
WOS研究方向Chemistry ; Physics
语种英语
WOS记录号WOS:000481777100020
出版者ROYAL SOC CHEMISTRY
资助机构Natural Science Foundation of Liaoning Province ; Natural Science Foundation of Liaoning Province ; High-level Innovative Talents Program of Shenyang City ; High-level Innovative Talents Program of Shenyang City ; Youth Program of the Educational Department of Liaoning Province ; Youth Program of the Educational Department of Liaoning Province ; Natural Science Foundation of Liaoning Province ; Natural Science Foundation of Liaoning Province ; High-level Innovative Talents Program of Shenyang City ; High-level Innovative Talents Program of Shenyang City ; Youth Program of the Educational Department of Liaoning Province ; Youth Program of the Educational Department of Liaoning Province ; Natural Science Foundation of Liaoning Province ; Natural Science Foundation of Liaoning Province ; High-level Innovative Talents Program of Shenyang City ; High-level Innovative Talents Program of Shenyang City ; Youth Program of the Educational Department of Liaoning Province ; Youth Program of the Educational Department of Liaoning Province ; Natural Science Foundation of Liaoning Province ; Natural Science Foundation of Liaoning Province ; High-level Innovative Talents Program of Shenyang City ; High-level Innovative Talents Program of Shenyang City ; Youth Program of the Educational Department of Liaoning Province ; Youth Program of the Educational Department of Liaoning Province
源URL[http://cas-ir.dicp.ac.cn/handle/321008/173436]  
专题大连化学物理研究所_中国科学院大连化学物理研究所
通讯作者Liu, Shixing; Li, Yongqing
作者单位1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Liaoning Univ, Dept Phys, Shenyang 110036, Liaoning, Peoples R China
推荐引用方式
GB/T 7714		 Chen, Yunpeng,Yang, Yunfan,Zhao, Yu,et al. Effect of solvent environment on excited state intramolecular proton transfer in 2-(4-(dimethylamino)phenyl)-3-hydroxy-6,7-dimethoxy-4h-chromen-4-one[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2019,21(32):17711-17719.
APA Chen, Yunpeng,Yang, Yunfan,Zhao, Yu,Liu, Shixing,&Li, Yongqing.(2019).Effect of solvent environment on excited state intramolecular proton transfer in 2-(4-(dimethylamino)phenyl)-3-hydroxy-6,7-dimethoxy-4h-chromen-4-one.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,21(32),17711-17719.
MLA Chen, Yunpeng,et al."Effect of solvent environment on excited state intramolecular proton transfer in 2-(4-(dimethylamino)phenyl)-3-hydroxy-6,7-dimethoxy-4h-chromen-4-one".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.32(2019):17711-17719.

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