Exploring excited-state proton transfer mechanism for 9,10-dihydroxybenzo[h]quinolone

doi:10.1002/poc.3756

	Exploring excited-state proton transfer mechanism for 9,10-dihydroxybenzo[h]quinolone
	Yang, Dapeng 2,3; Wu, Jingyuan 1; Dong, Hao 3; Jia, Min 2; Song, Xiaoyan 2
刊名	JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
	2018-02-01
卷号	31 期号:2
关键词	Frontier Molecular Orbital Potential Energy Curves Proton Transfer
ISSN号	0894-3230
DOI	10.1002/poc.3756
文献子类	Article
英文摘要	In this work, we mainly focus on the excited - state intramolecular proton transfer mechanism of a new molecule 9,10 - dihydroxybenzo[h]quinoline (9-10-HBQ). Within the framework of density functional theory and time-dependent density functional theory methods, we have theoretically investigated its excited-state dynamical process and our theoretical results successfully reappeared previous experimental electronic spectra. The ultrafast excited-state intramolecular proton transfer process occurs in the first excited state (S1 state) forming 9-10-HBQ-PT1 structure without potential energy barrier along with hydrogen bond (O-3-H-4 center dot center dot center dot N-5). Then the second proton may transfer via another intramolecular hydrogen bonded wire (O-1-H-2 center dot center dot center dot N-3) with a moderate potential energy barrier (about 7.69 kcal/mol) in the S1 state forming 9 -10-HBQ-PT2 configuration. After completing excited-state dynamical process, the molecule on the first excited electronic state would come back to the ground state. We not only clarify the excited-state dynamical process for 9-10-HBQ but also put forward new predictions and successfully explain previous experimental results.
WOS关键词	DENSITY-FUNCTIONAL THEORY ; TD-DFT ; ANISOTROPIC DIELECTRICS ; FLUORESCENCE PROBE ; SENSING MECHANISM ; AQUEOUS-SOLUTION ; CHROMOPHORE ; PHOTOPHYSICS ; SOLVENT ; DERIVATIVES
WOS研究方向	Chemistry
语种	英语
出版者	WILEY
WOS记录号	WOS:000422738500007
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/168522]
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	Yang, Dapeng
作者单位	1.Measurement & Testing Inst Mongolian Autonomous C, Fuxing, Peoples R China 2.North China Univ Water Resources & Elect Power, Coll Math & Informat Sci, Zhengzhou 450046, Henan, Peoples R China 3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam Theoret & Computat, Dalian, Peoples R China
推荐引用方式 GB/T 7714	Yang, Dapeng,Wu, Jingyuan,Dong, Hao,et al. Exploring excited-state proton transfer mechanism for 9,10-dihydroxybenzo[h]quinolone[J]. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY,2018,31(2).
APA	Yang, Dapeng,Wu, Jingyuan,Dong, Hao,Jia, Min,&Song, Xiaoyan.(2018).Exploring excited-state proton transfer mechanism for 9,10-dihydroxybenzo[h]quinolone.JOURNAL OF PHYSICAL ORGANIC CHEMISTRY,31(2).
MLA	Yang, Dapeng,et al."Exploring excited-state proton transfer mechanism for 9,10-dihydroxybenzo[h]quinolone".JOURNAL OF PHYSICAL ORGANIC CHEMISTRY 31.2(2018).