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

doi:10.1039/c9cp03752g

	Effect of solvent environment on excited state intramolecular proton transfer in 2-(4-(dimethylamino)phenyl)-3-hydroxy-6,7-dimethoxy-4h-chromen-4-one
	Chen, Yunpeng 1,2; Yang, Yunfan 2; Zhao, Yu 2; Liu, Shixing 2; Li, Yongqing 2
刊名	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
	2019-08-28
卷号	21 期号:32 页码:17711-17719
ISSN号	1463-9076
DOI	10.1039/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.
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关键词	MECHANISM ; GEOMETRIES ; DESIGN
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	ROYAL SOC CHEMISTRY
WOS记录号	WOS:000481777100020
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
内容类型	期刊论文
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.