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Dual in vitro and in silico analysis of thiacalix[4]arene dinaphthalene sulfonate for the sensing of 4-nitrotoluene and 2,3-dinitrotoluene
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SYSNO ASEP 0492322 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Dual in vitro and in silico analysis of thiacalix[4]arene dinaphthalene sulfonate for the sensing of 4-nitrotoluene and 2,3-dinitrotoluene Author(s) Modi, Krunal M. (UFCH-W) ORCID, RID
Panchal, U. (IN)
Patel, C. (IN)
Bhatt, K. (IN)
Dey, S. (IN)
Mishra, D. (IN)
Jain, V. K. (IN)Source Title New Journal of Chemistry. - : Royal Society of Chemistry - ISSN 1144-0546
Roč. 42, č. 4 (2018), s. 2682-2691Number of pages 10 s. Language eng - English Country GB - United Kingdom Keywords off fluorescence sensor ; conjugated polymers ; selective detection ; explosives ; chemosensor ; complex Subject RIV CF - Physical ; Theoretical Chemistry OECD category Physical chemistry R&D Projects GA17-18108S GA ČR - Czech Science Foundation (CSF) Institutional support UFCH-W - RVO:61388955 UT WOS 000424970300040 EID SCOPUS 85042051146 DOI 10.1039/c7nj03820h Annotation A new fluorescent thiacalix[4]arene dinaphthalene sulfonate (TCDNS) was synthesized by a reaction of thiacalix[4]arene with naphthalene sulfonyl chloride. TCDNS was characterized by 1H-NMR, 13C-NMR, and ESI-MS spectrometric analyses. The selectivity of fluoroionophore was analyzed for 4-nitrotoluene (4-NT) and 2,3-dinitrotoluene (2,3-DNT) among various nitroaromatic compounds (NACs) using the spectrofluorimetric technique. 4-NT and 2,3-DNT behave as the strong emission quenchers for TCDNS. The information about the complexation of TCDNS with 4-NT and 2,3-DNT was revealed by ESI-MS and 1H NMR analysis. A standard addition method was used for the detection of 4-NT and 2,3-DNT in a water sample. The complex formation in the cases of TCDNS superset of 4-NT and TCDNS superset of 2,3-DNT has been demonstrated by molecular docking and dynamics simulation techniques. Workplace J. Heyrovsky Institute of Physical Chemistry Contact Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Year of Publishing 2019
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