Reconsideration of the Detection and Fluorescence Mechanism of a Pyrene-Based Chemosensor for TNT

doi:10.1021/acs.jpca.7b11739

	Reconsideration of the Detection and Fluorescence Mechanism of a Pyrene-Based Chemosensor for TNT
	Lu, Meiheng 1,2,3; Zhou, Panwang 2; Ma, Yinhua 2,3; Tang, Zhe 2; Yang, Yanqiang 4; Han, Keli 2
刊名	JOURNAL OF PHYSICAL CHEMISTRY A
	2018-02-08
卷号	122 期号:5 页码:1400-1405
ISSN号	1089-5639
DOI	10.1021/acs.jpca.7b11739
文献子类	Article
英文摘要	The rapid detection of chemical explosives is crucial for national security and public safety, and the investigation of sensing mechanisms is important for designing highly efficient chemosensors. This study theoretically investigates the detection and fluorescence mechanism of a newly synthesized pyrene-based chemosensor for the detection of trinitrotoluene (TNT) through density-functional-theory (DFT) and time-dependent density-functional-theory (TDDFT) methods and suggests a different interaction product of the probe and TNT from previously reported ones [Mosca et al. J. Am. Chem. Soc. 2015, 137, 7967]. Instead of forming Meisenheimer complexes, the energies of which are beyond those of the reactants, a low-energy product generated by a pi-pi-stacking interaction is more rational and favorable. The fluorescence-quenching property further confirms that the pi-pi-stacking product is the predicted one rather than luminescent Meisenheimer complexes. Frontier-molecular-orbital (FMO)-analysis results show that photoinduced electron transfer (PET) is the mechanism underlying the luminescence quenching of the probe upon exposure to TNT.
WOS关键词	SENSING MECHANISM ; NITROAROMATIC COMPOUNDS ; ANISOTROPIC DIELECTRICS ; SELECTIVE DETECTION ; CYANIDE ANION ; TD-DFT ; EXPLOSIVES ; SENSORS ; PROBES ; WATER
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000424954700024
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/168704]
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	Han, Keli
作者单位	1.Shenyang Univ Chem Technol, Coll Appl Chem, Shenyang 110142, Liaoning, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 4.China Acad Engn Phys, Inst Fluid Phys, Natl Key Lab Shock Wave & Detonat Phys, Chengdu 610200, Sichuan, Peoples R China
推荐引用方式 GB/T 7714	Lu, Meiheng,Zhou, Panwang,Ma, Yinhua,et al. Reconsideration of the Detection and Fluorescence Mechanism of a Pyrene-Based Chemosensor for TNT[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2018,122(5):1400-1405.
APA	Lu, Meiheng,Zhou, Panwang,Ma, Yinhua,Tang, Zhe,Yang, Yanqiang,&Han, Keli.(2018).Reconsideration of the Detection and Fluorescence Mechanism of a Pyrene-Based Chemosensor for TNT.JOURNAL OF PHYSICAL CHEMISTRY A,122(5),1400-1405.
MLA	Lu, Meiheng,et al."Reconsideration of the Detection and Fluorescence Mechanism of a Pyrene-Based Chemosensor for TNT".JOURNAL OF PHYSICAL CHEMISTRY A 122.5(2018):1400-1405.