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<p>This theoretical research has focused on elucidating the intermolecular interactions of acetaminophen with various RX compounds, where R represents hydrogen, methyl (CH₃), or ethyl (C₂H₅), and X denotes halogens such as bromine (Br), chlorine (Cl), and fluorine (F). The calculations for this research were conducted using the B3LYP /6–311 + + G(d,p) basis set, a robust method for studying molecular interactions. The Atoms in Molecules (AIM) analysis revealed that the primary interactions between acetaminophen and RX compounds are of the hydrogen bond type. These interactions are significant as they suggest a stabilizing effect on the acetaminophen molecule when paired with electron acceptors. Notably, the study highlights two specific acetaminophen interactions: with AMP(HF) and AMP(HBr). The AMP(HF) complex exhibited a higher stabilizing energy, indicating a stronger interaction compared to AMP(HBr), which is associated with a longer wavelength. These findings suggest that the nature of the halogen substituents significantly influences the stability and properties of acetaminophen complexes, potentially impacting their pharmacological efficacy.</p>

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Intermolecular Interactions of Acetaminophen with Halogenated Compounds: A Computational Study

  • 期刊论文

  • 发表日期：

    2026年2月2日

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  • Mozhgan Sepahvandian,
  • Abedien Zabardasti

摘要

This theoretical research has focused on elucidating the intermolecular interactions of acetaminophen with various RX compounds, where R represents hydrogen, methyl (CH₃), or ethyl (C₂H₅), and X denotes halogens such as bromine (Br), chlorine (Cl), and fluorine (F). The calculations for this research were conducted using the B3LYP /6–311 + + G(d,p) basis set, a robust method for studying molecular interactions. The Atoms in Molecules (AIM) analysis revealed that the primary interactions between acetaminophen and RX compounds are of the hydrogen bond type. These interactions are significant as they suggest a stabilizing effect on the acetaminophen molecule when paired with electron acceptors. Notably, the study highlights two specific acetaminophen interactions: with AMP(HF) and AMP(HBr). The AMP(HF) complex exhibited a higher stabilizing energy, indicating a stronger interaction compared to AMP(HBr), which is associated with a longer wavelength. These findings suggest that the nature of the halogen substituents significantly influences the stability and properties of acetaminophen complexes, potentially impacting their pharmacological efficacy.