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	Insights into the excited state dynamical process for 3-hydroxy-2-(5-(5-(5-(3-hydroxy-4-oxo-4h-chromen-2-yl)thiophen-2-yl)thiophen-2-yl)thiophen-2-yl)-4h-chromen-4-one
	Wang, Yusheng1; Yang, Guang2; Jia, Min1; Song, Xiaoyan1; Zhang, Qiaoli1; Yang, Dapeng1,3
刊名	Journal of physical organic chemistry
	2019-03-01
卷号	32期号:3页码:8
关键词	Charge density difference Charge redistribution Esipt Intramolecular hydrogen bond
ISSN号	0894-3230
DOI	10.1002/poc.3911
通讯作者	Yang, dapeng(dpyang_ncwu@163.com)
英文摘要	In this present work, we theoretically investigate a novel system 3-hydroxy-2-(5-(5-(5-(3-hydroxy-4-oxo-4h-chromen-2-yl)thiophen-2-yl)thiophen-2-yl)thiophen-2-yl)-4h-chromen-4-one (ft) based on density functional theory (dft) and time-dependent dft (tddft) methods. via calculating the reduced density gradient (rdg) versus sign(lambda(2)) rho, we firstly verify the formation of the dual intramolecular hydrogen bonds (o1h2 center dot center dot center dot o3 and o4h5 center dot center dot center dot o6) for ft form in the s-0 state. then comparing the primary structural parameters and corresponding infrared (ir) vibrational spectra involved in hydrogen bonds between s-0 and s-1 state, we demonstrate that these two intramolecular hydrogen bonds should be strengthened in the s-1 state. insights into the vertical excitation process, our theoretical results reproduced experimental absorption nature, which confirms that the theoretical level (b3lyp/tzvp) is reasonable and effective in this work. and frontier molecular orbitals (mos) depict the nature of electronically excited state and support the excited-state intramolecular proton transfer (esipt) reaction. according to the calculated results of potential energy curves along stepwise and synergetic o1h2 and o4h5 coordinates, we verify that only the excited-state single-proton transfer could occur for ft molecule in the s-1 state, although it possesses two intramolecular hydrogen bonds. we not only investigate the detail excited-state behaviors for ft system and elaborate the esipt mechanism but also explain previous experimental results.
WOS关键词	DOUBLE-PROTON-TRANSFER ; HYDROGEN-BOND ; TD-DFT ; MECHANISM ; SINGLE ; TDDFT ; SOLVENTS ; SYSTEM ; RELAY
WOS研究方向	Chemistry
WOS类目	Chemistry, Organic ; Chemistry, Physical
语种	英语
出版者	WILEY
WOS记录号	WOS:000458951200009
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/2372746
专题	大连化学物理研究所
通讯作者	Yang, Dapeng
作者单位	1.North China Univ Water Resources & Elect Power, Coll Phys & Elect, Zhengzhou 450046, Henan, Peoples R China 2.Jiaozuo Univ, Basic Teaching Dept, Jiaozuo, 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	Wang, Yusheng,Yang, Guang,Jia, Min,et al. Insights into the excited state dynamical process for 3-hydroxy-2-(5-(5-(5-(3-hydroxy-4-oxo-4h-chromen-2-yl)thiophen-2-yl)thiophen-2-yl)thiophen-2-yl)-4h-chromen-4-one[J]. Journal of physical organic chemistry,2019,32(3):8.
APA	Wang, Yusheng,Yang, Guang,Jia, Min,Song, Xiaoyan,Zhang, Qiaoli,&Yang, Dapeng.(2019).Insights into the excited state dynamical process for 3-hydroxy-2-(5-(5-(5-(3-hydroxy-4-oxo-4h-chromen-2-yl)thiophen-2-yl)thiophen-2-yl)thiophen-2-yl)-4h-chromen-4-one.Journal of physical organic chemistry,32(3),8.
MLA	Wang, Yusheng,et al."Insights into the excited state dynamical process for 3-hydroxy-2-(5-(5-(5-(3-hydroxy-4-oxo-4h-chromen-2-yl)thiophen-2-yl)thiophen-2-yl)thiophen-2-yl)-4h-chromen-4-one".Journal of physical organic chemistry 32.3(2019):8.

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