Reconsideration of the Detection and Fluorescence Mechanism of a Pyrene-Based Chemosensor for TNT
文献类型：期刊论文
| 作者 | Lu, Meiheng1,2,3; Zhou, Panwang2; Ma, Yinhua2,3; Tang, Zhe2; Yang, Yanqiang4; Han, Keli2 |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY A
 |
| 出版日期 | 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 |
| 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. |
入库方式： OAI收割
来源：大连化学物理研究所
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