Theoretical insights into the sensing mechanism of a series of terpyridine-based chemosensors for TNP

doi:10.1016/j.cplett.2019.03.041

	Theoretical insights into the sensing mechanism of a series of terpyridine-based chemosensors for TNP
	Lu, Meiheng 2,3,4; Zhang, Xuexiang 2,4; Zhou, Panwang 5; Tang, Zhe 5; Qiao, Yan 6; Yang, Yanqiang 1; Liu, Jianyong 2
刊名	CHEMICAL PHYSICS LETTERS
	2019-06-16
卷号	725 页码:45-51
关键词	Sensing mechanism Fluorescent sensor PET DFT Nitroaromatics
ISSN号	0009-2614
DOI	10.1016/j.cplett.2019.03.041
通讯作者	Liu, Jianyong(beam@dicp.ac.cn)
英文摘要	It is of high importance to develop high-efficient chemosensors for explosive nitroaromatics and explore their sensing mechanisms. In this work, the sensing mechanisms of a series of arylene-vinylene terpyridine conjugated fluorescent probes (P1-P4) for TNP have been investigated in depth. The optical discrepancy of P4 is attributed to the different electron excitation distribution caused by the strong intramolecular twist. The rational combination complex has been proposed and further confirmed with Gibbs free energy profile and H-1 NMR analysis. Frontier molecular orbitals (FMOs) analysis demonstrates that photo-induced electron transfer (PET) is the fluorescence quenching mechanism for the TNP detection.
资助项目	Science Challenging Program[JCKY2016212A501] ; National Natural Science Foundation of China[21533010] ; National Natural Science Foundation of China[21773238]
WOS关键词	INTRAMOLECULAR CHARGE-TRANSFER ; EXCITED-STATE ; PROTON-TRANSFER ; FLUORESCENCE MECHANISM ; SELECTIVE DETECTION ; TD-DFT ; EXPLOSIVES ; CONTINUUM ; SENSORS ; PROBES
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000465502700008
资助机构	Science Challenging Program ; Science Challenging Program ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Science Challenging Program ; Science Challenging Program ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Science Challenging Program ; Science Challenging Program ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Science Challenging Program ; Science Challenging Program ; National Natural Science Foundation of China ; National Natural Science Foundation of China
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/165508]
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, Jianyong
作者单位	1.China Acad Engn Phys, Inst Fluid Phys, Natl Key Lab Shock Wave & Detonat Phys, Chengdu 610200, Sichuan, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 3.Shenyang Univ Chem Technol, Coll Appl Chem, Shenyang 110142, Liaoning, Peoples R China 4.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 5.Shandong Univ, Inst Mol Sci & Engn, Qingdao 266235, Shandong, Peoples R China 6.Zhengzhou Univ, Dept Pathophysiol, Basic Med Coll, Zhengzhou 450001, Henan, Peoples R China
推荐引用方式 GB/T 7714	Lu, Meiheng,Zhang, Xuexiang,Zhou, Panwang,et al. Theoretical insights into the sensing mechanism of a series of terpyridine-based chemosensors for TNP[J]. CHEMICAL PHYSICS LETTERS,2019,725:45-51.
APA	Lu, Meiheng.,Zhang, Xuexiang.,Zhou, Panwang.,Tang, Zhe.,Qiao, Yan.,...&Liu, Jianyong.(2019).Theoretical insights into the sensing mechanism of a series of terpyridine-based chemosensors for TNP.CHEMICAL PHYSICS LETTERS,725,45-51.
MLA	Lu, Meiheng,et al."Theoretical insights into the sensing mechanism of a series of terpyridine-based chemosensors for TNP".CHEMICAL PHYSICS LETTERS 725(2019):45-51.