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Updated: May 23, 2025

Using Cyclic Voltammetry, UV-Vis-NIR, and EPR Spectroelectrochemistry to Analyze Organic Compounds
Published on: October 18, 2018
A DFT insight into the potential of cycloparaphenylenes as efficient sensors for detecting Paracetamol
Wael A Mahdi1, Adel Alhowyan2, Ahmad J Obaidullah3
1Department of Pharmaceutics, College of Pharmacy, King Saud University, Riyadh, 11451, Saudi Arabia.
Abstract:
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.
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