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<p>The rapid and selective detection of nitroaromatic explosives such as 2,4-dinitrotoluene (2,4-DNT) remains a persistent analytical challenge. In this study, we report a novel sulfonyl chloride–substituted oxacalixarene (DCOC) that exhibits enhanced electron-withdrawing and charge-transfer capabilities, enabling highly selective fluorescence sensing of 2,4-DNT. The DCOC receptor displayed a pronounced fluorescence quenching response exclusively toward 2,4-DNT, with negligible interference from other nitroaromatic compounds, and achieved a low detection limit of 5 µM. Computational studies, including DFT and molecular docking analyses, revealed that π–π stacking and charge-transfer interactions dominate the DCOC–DNT binding mechanism, while molecular dynamics simulations confirmed its structural stability. Cytotoxicity evaluation (IC₅₀ = 417.76 ± 1.77 µM) indicated low toxicity, underscoring the receptor’s biocompatibility. These results demonstrate that sulfonyl chloride functionalization significantly improves oxacalixarene sensing performance, establishing DCOC as a sensitive, selective, and environmentally safe supramolecular probe for potential on-site detection of nitroaromatic explosives.</p>

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Selective detection of 2, 4-DNT using sulfonyl chloride-appended oxacalix[4]arene: synthesis, spectroscopic analysis and biological evaluation

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年1月20日

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  • Himali Upadhyay,
  • Uma Harikrishnan,
  • Devanshi Bhatt,
  • Kapil Kumar,
  • Manthan Panchal,
  • Pooja Trivedi,
  • Gaurang Sindhav,
  • Bhumi Patel,
  • Chirag N. Patel,
  • Krunal Modi

摘要

The rapid and selective detection of nitroaromatic explosives such as 2,4-dinitrotoluene (2,4-DNT) remains a persistent analytical challenge. In this study, we report a novel sulfonyl chloride–substituted oxacalixarene (DCOC) that exhibits enhanced electron-withdrawing and charge-transfer capabilities, enabling highly selective fluorescence sensing of 2,4-DNT. The DCOC receptor displayed a pronounced fluorescence quenching response exclusively toward 2,4-DNT, with negligible interference from other nitroaromatic compounds, and achieved a low detection limit of 5 µM. Computational studies, including DFT and molecular docking analyses, revealed that π–π stacking and charge-transfer interactions dominate the DCOC–DNT binding mechanism, while molecular dynamics simulations confirmed its structural stability. Cytotoxicity evaluation (IC₅₀ = 417.76 ± 1.77 µM) indicated low toxicity, underscoring the receptor’s biocompatibility. These results demonstrate that sulfonyl chloride functionalization significantly improves oxacalixarene sensing performance, establishing DCOC as a sensitive, selective, and environmentally safe supramolecular probe for potential on-site detection of nitroaromatic explosives.