4.7 Article

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

Journal

JOURNAL OF MOLECULAR LIQUIDS
Volume 359, Issue -, Pages -

Publisher

ELSEVIER
DOI: 10.1016/j.molliq.2022.119329

Keywords

SO2 detection; F- ions; Schiff base; UV-Vis spectroscopy; Non covalent interaction; DFT; Reaction mechanism

Funding

  1. National Research Foundation of Korea (NRF) - Ministry of Education [2020R1A6A1A03041954]
  2. Cooperative Research Program for Agriculture Science & Technology Development. Rural Development Administration, Republic of Korea [PJ015755022022]
  3. Center for Women in Science, Engineering and Technology (WISET) - Ministry of Science and ICT(MSIT) [WISET-2021-377]
  4. Rural Development Administration (RDA), Republic of Korea [PJ015755022022] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)

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A novel Schiff base was synthesized and demonstrated highly selective detection of SO2 molecule and F ion. The sensor achieved a detection limit below the permissible limit of F concentration in drinking water and showed potential applicability and reusability. Additionally, the Schiff base exhibited excellent binding activity with SARS-CoV-2.
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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