Selective detection of F- ion and SO2 molecule: An experimental and DFT study

被引：24
|
作者：
Ullah, Zakir [1 ,2 ]
Kraimi, Aicha [3 ]
Kim, Hyun Jee [1 ,2 ]
Jang, Sooin [1 ,2 ]
Mary, Y. Sheena
Kwon, Hyung Wook [1 ,2 ]
机构：
[1] Incheon Natl Univ, Coll Life Sci & Bioengn, Incheon 22012, South Korea
[2] INU, Div Life Sci, Convergence Res Ctr Insect Vectors, Incheon, South Korea
[3] Tahri Mohamed Univ Bechar, Bechar 08000, Algeria
来源：
JOURNAL OF MOLECULAR LIQUIDS | 2022年 / 359卷
基金：
新加坡国家研究基金会;
关键词：
SO2; detection; F-; ions; Schiff base; UV-Vis spectroscopy; Non covalent interaction; DFT; Reaction mechanism; ACENOCOUMAROL; PHOSPHINE; CATALYSTS; AMMONIA; GAS;
D O I：
10.1016/j.molliq.2022.119329
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
A novel Schiff base was synthesized from acenocoumarol and aniline in gram scale in similar to 95% yield. Highly selective detection of SO2 molecule and F ion was confirmed by experiments, DFT, and TD-DFT calculations. A detection limit of 0.01 ppm, within the permissible limit of F concentration in drinking water was achieved as mandated by WHO. The mechanism studies show that the first H-transfer is the rate determine step for the overall reaction process. The reversibility study shows the potential applicability and reusability of our sensor. An excellent binding activity was observed with SARS-CoV-2 and the binding energy was found to be -1.9 kcal/mol. (C) 2022 Elsevier B.V. All rights reserved.
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页数：9
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