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<p>In this work, we present a quantum chemical investigation of the interactions between carbon dioxide (CO<sub>2</sub>) and biologically relevant five-membered aromatic nitrogen heterocycles—pyrrole, imidazole, and triazole—considered as model systems of molecular interfaces. The study employs density functional theory (DFT/B3LYP) and second-order Møller–Plesset perturbation theory (MP2) with the 6–311 +  + G(d,p) basis set to explore various adsorption geometries and identify the most stable configurations. Structural features, cluster stabilities, and bond dissociation energies (BDEs) are analyzed alongside electronic characteristics through natural bond orbital (NBO) analysis. Thermodynamic parameters, including enthalpy and Gibbs free energy changes, were evaluated to determine the spontaneity and exothermic nature of the physisorption process. The results show that the interaction strength increases with the number of CO<sub>2</sub> molecules adsorbed, forming stable supramolecular clusters. These findings offer valuable insights into the nature of non-covalent interactions at the molecular interface and provide guidance for the rational design of nitrogen-rich materials for CO<sub>2</sub> capture. This work contributes to the fundamental understanding of interfacial phenomena relevant to biological and environmental systems.</p>

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Theoretical investigation, using DFT and MP2 methods, of carbon dioxide gas adsorption on biological heterocycles: application to interfacial interaction with pyrrole, imidazole, and triazole

  • 期刊论文

  • 发表日期：

    2025年8月26日

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  • Nadia Idjeri,
  • Dehbiya Gherdaoui,
  • Madjid Nait Achour,
  • Abdelhak Khachay,
  • Lotfi Mouni

摘要

In this work, we present a quantum chemical investigation of the interactions between carbon dioxide (CO2) and biologically relevant five-membered aromatic nitrogen heterocycles—pyrrole, imidazole, and triazole—considered as model systems of molecular interfaces. The study employs density functional theory (DFT/B3LYP) and second-order Møller–Plesset perturbation theory (MP2) with the 6–311 +  + G(d,p) basis set to explore various adsorption geometries and identify the most stable configurations. Structural features, cluster stabilities, and bond dissociation energies (BDEs) are analyzed alongside electronic characteristics through natural bond orbital (NBO) analysis. Thermodynamic parameters, including enthalpy and Gibbs free energy changes, were evaluated to determine the spontaneity and exothermic nature of the physisorption process. The results show that the interaction strength increases with the number of CO2 molecules adsorbed, forming stable supramolecular clusters. These findings offer valuable insights into the nature of non-covalent interactions at the molecular interface and provide guidance for the rational design of nitrogen-rich materials for CO2 capture. This work contributes to the fundamental understanding of interfacial phenomena relevant to biological and environmental systems.