Dual in vitro and in silico analysis of thiacalix[4]arene dinaphthalene sulfonate for the sensing of 4-nitrotoluene and 2,3-dinitrotoluene

0492322 - ÚFCH JH 2019 RIV GB eng J - Článek v odborném periodiku
Modi, Krunal M. - Panchal, U. - Patel, C. - Bhatt, K. - Dey, S. - Mishra, D. - Jain, V. K.
Dual in vitro and in silico analysis of thiacalix[4]arene dinaphthalene sulfonate for the sensing of 4-nitrotoluene and 2,3-dinitrotoluene.
New Journal of Chemistry. Roč. 42, č. 4 (2018), s. 2682-2691. ISSN 1144-0546. E-ISSN 1369-9261
Grant CEP: GA ČR GA17-18108S
Grant ostatní: GA MŠk(CZ) LM2015042
Institucionální podpora: RVO:61388955
Klíčová slova: off fluorescence sensor * conjugated polymers * selective detection * explosives * chemosensor * complex
Obor OECD: Physical chemistry
Impakt faktor: 3.069, rok: 2018

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.
Trvalý link: http://hdl.handle.net/11104/0285842