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基于 CTV 的传感器,用于快速检测硝基甲苯:计算研究和分子建模。

CTV Based Sensor for the Rapid Detection of Nitro Toluene With Computational Studies and Molecular Modelling.

机构信息

Department of Chemistry, School of Sciences, Gujarat University, Ahmedabad, 380009, Gujarat, India.

出版信息

J Fluoresc. 2022 Jul;32(4):1279-1288. doi: 10.1007/s10895-022-02965-8. Epub 2022 May 11.

DOI:10.1007/s10895-022-02965-8
PMID:35543793
Abstract

A new tri-naphthoylated Cyclotriveratrylene molecule has been synthesized for the rapid and sensitive detection of 4-nitrotoluene (4-NT) among various nitro aromatic compounds (NACs) by using a spectrofluorimetric method. The newly derrivatized cyclotriveratrylene compound is successfully confirmed by using the available techniques of H-NMR, CNMR, and ESI-MS. This synthesised molecule is 1NC-CTV (1-Naptholy Chloride-Cyclotriveratrylene). Strong quenching in the fluorescence intensity of 1NC-CTV was observed upon the addition of 4-NT. Further quantum yield studies were carried out and by using the stern volmer it was concluded that the fluorescence quenching mechanism is dynamic or static. The molecule 1NC-CTV was further studied with the help of computational methods such as molecular docking to study the binding interactions and properties of the molecule.

摘要

一种新的三萘酰基环三亚苯分子已被合成,用于通过荧光光谱法快速灵敏地检测各种硝基芳香族化合物(NACs)中的 4-硝基甲苯(4-NT)。新衍生的环三亚苯化合物通过使用可用的 H-NMR、CNMR 和 ESI-MS 技术成功得到确认。这个合成的分子是 1NC-CTV(1-萘基氯代环三亚苯)。当加入 4-NT 时,1NC-CTV 的荧光强度会发生强烈猝灭。进一步进行了量子产率研究,并通过使用 Stern-Volmer 得出结论,荧光猝灭机制是动态或静态的。该分子 1NC-CTV 还借助于分子对接等计算方法进行了进一步研究,以研究分子的结合相互作用和性质。

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