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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

Abstract

A new fluorescent thiacalix[4]arene dinaphthalene sulfonate (TCDNS) has been synthesized by the reaction of thiacalix[4]arene with naphthalene sulfonyl chloride. The TCDNS has been characterized by 1H-NMR, 13C-NMR and ESI-MS spectrometric analyses. The selectivity of fluoroionophore has been 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 strong emission quenchers for TCDNS. The complexation of TCDNS with 4-NT and 2,3-DNT is support by ESI-MS and 1H NMR analysis. A standard addition method has been used for the detection of 4-NT and 2,3-DNT in a water sample. The complexes formation between TCDNS⊃ 4-NT and TCDNS⊃ 2,3-DNT has been supported by molecular docking and dynamics simulation techniques.

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Publication details

The article was received on 06 Oct 2017, accepted on 09 Jan 2018 and first published on 10 Jan 2018


Article type: Paper
DOI: 10.1039/C7NJ03820H
Citation: New J. Chem., 2018, Accepted Manuscript
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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

    K. M. Modi, U. S. Panchal, C. Patel, K. D. Bhatt, S. Dey, D. R. Mishra and V. K. Jain, New J. Chem., 2018, Accepted Manuscript , DOI: 10.1039/C7NJ03820H

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