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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Reconsideration of the Detection and Fluorescence Mechanism of a Pyrene-Based Chemosensor for TNT
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Reconsideration of the Detection and Fluorescence Mechanism of a Pyrene-Based Chemosensor for TNT

机译：重新考虑芘基化学传感器的检测和荧光机制TNT

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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 π–π-stacking interaction is more rational and favorable. The fluorescence-quenching property further confirms that the π–π-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.
机译：快速检测化学炸药对于国家安全和公共安全至关重要，传感机制的调查对于设计高效化学传感器是重要的。本研究从理论上研究了通过密度 - 官能 - 理论（DFT）和时间依赖性密度 - 功能理论（TDDFT）方法检测新合成的芘基化学传感器的检测和荧光机制，用于检测三硝基甲苯（TNT）和时间依赖性密度 - 功能 - 方法，并提出了一个探针和TNT的不同相互作用产品来自先前报告的[Mosca等人。 J.IM。化学。 SOC。 2015,137,7967]。而不是形成甲肾上垂络合物，其能量超出反应物的能量，而是由π-π堆叠相互作用产生的低能量产品更合理且有利。荧光猝灭性能进一步证实π-π堆叠产物是预测的，而不是发光的甲苯磺酸络合物。边防 - 分子轨道（FMO） - 分析结果表明，光抑制电子转移（PET）是在暴露于TNT时探针的发光猝灭的机制。

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    Meiheng Lu; Panwang Zhou; Yinhua Ma; Zhe Tang; Yanqiang Yang; Keli Han;

  • 作者单位

    State Key Laboratory of Molecular Reaction Dynamics Dalian Institute of Chemical Physics Chinese Academy of Sciences Dalian 116023 P. R. China;

    State Key Laboratory of Molecular Reaction Dynamics Dalian Institute of Chemical Physics Chinese Academy of Sciences Dalian 116023 P. R. China;

    State Key Laboratory of Molecular Reaction Dynamics Dalian Institute of Chemical Physics Chinese Academy of Sciences Dalian 116023 P. R. China;

    State Key Laboratory of Molecular Reaction Dynamics Dalian Institute of Chemical Physics Chinese Academy of Sciences Dalian 116023 P. R. China;

    National Key Laboratory of Shock Wave and Detonation Physics Institute of Fluid Physics China Academy of Engineering Physics Chengdu 610200 P. R. China;

    State Key Laboratory of Molecular Reaction Dynamics Dalian Institute of Chemical Physics Chinese Academy of Sciences Dalian 116023 P. R. China;

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  • 正文语种 eng
  • 中图分类 物理化学（理论化学）、化学物理学;
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