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<p> Paracetamol (PCT) frequently contaminates natural water sources, posing potential risks to both human health and ecosystems. This study presents a computational investigation into the sensing capabilities of methylene-bridged [n]cycloparaphenylene ([n]MCPP, where <i>n</i>= 6, 8, and 10) nanorings for the detection of paracetamol using density functional theory (DFT) calculations. It was found that the stability of PCT@[n]MCPP complexes increases with the size of the [n]MCPP nanorings. The energy gap of the [n]MCPP nanorings is significantly influenced by the presence of the PCT drug, with the most substantial change (-44.79%) observed for the PCT@<sup><CitationRef CitationID="CR6">6</CitationRef></sup>MCPP complex. Additionally, non-covalent interaction (NCI) analysis reveals that van der Waals forces predominantly govern the interactions between paracetamol and the [n]MCPP nanorings. The calculated short recovery times and favorable sensor response factors of the PCT@[n]MCPP complexes at 298&#xa0;K suggest that [n]MCPP nanorings can be used as promising materials for the detection of paracetamol. These findings underscore the potential of methylene-bridged [n]cycloparaphenylene nanorings as valuable candidates for identifying and eliminating PCT drug from the environment.</p>

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A DFT insight into the potential of cycloparaphenylenes as efficient sensors for detecting Paracetamol

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年3月9日

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  • Wael A. Mahdi,
  • Adel Alhowyan,
  • Ahmad J. Obaidullah

摘要

Paracetamol (PCT) frequently contaminates natural water sources, posing potential risks to both human health and ecosystems. This study presents a computational investigation into the sensing capabilities of methylene-bridged [n]cycloparaphenylene ([n]MCPP, where n= 6, 8, and 10) nanorings for the detection of paracetamol using density functional theory (DFT) calculations. It was found that the stability of PCT@[n]MCPP complexes increases with the size of the [n]MCPP nanorings. The energy gap of the [n]MCPP nanorings is significantly influenced by the presence of the PCT drug, with the most substantial change (-44.79%) observed for the PCT@6MCPP complex. Additionally, non-covalent interaction (NCI) analysis reveals that van der Waals forces predominantly govern the interactions between paracetamol and the [n]MCPP nanorings. The calculated short recovery times and favorable sensor response factors of the PCT@[n]MCPP complexes at 298 K suggest that [n]MCPP nanorings can be used as promising materials for the detection of paracetamol. These findings underscore the potential of methylene-bridged [n]cycloparaphenylene nanorings as valuable candidates for identifying and eliminating PCT drug from the environment.