Calix[4]arene as an efficient framework for environmental remediation of water bodies from chloro- and fluorocarbons

Khalil, Khalida and Fiser, Béla and Małecka, Magdalena (2025) Calix[4]arene as an efficient framework for environmental remediation of water bodies from chloro- and fluorocarbons. CHEMOSPHERE, 390. No. 144711. ISSN 0045-6535 (print); 1879-1298 (online)

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Abstract

Chloro- and fluorocarbon are toxic chemical compounds which pose significant threats to both human health and the environment, making their rapid detection and effective removal crucial. While macrocyclic calix[4]arenes (CX[4]) are well-known for their applications in energy storage and optoelectronics, their potential as a host for capturing chemicals remains underexplored. In this study, the sensing ability and selectivity of CX[4] macrocycles are theoretically investigated against a range of toxic environmental pollutants, including CCl4, CH3Cl, CH2Cl2, CF3Cl, CF4, C2F6, and CF3Br. The host–guest interactions between CX[4] and these freon-type compounds are analyzed by using various approaches including computing the interaction energies, natural bond orbital (NBO) analysis, frontier molecular orbitals (FMO), non-covalent interaction (IRI) plots, and quantum theory of atoms in molecules (QTAIM). Results indicate that the central cavity of CX[4] serves as a favorable binding site. The calculated interaction energies demonstrate the thermodynamic stability of the resulting inclusion complexes. Additionally, the HOMO–LUMO energy gaps (EH–L) are evaluated to assess the kinetic stability and reactivity of the complexes. Among the tested pollutants, chlorinated compounds, particularly CHCl3 and CCl4, established the strongest interaction with CX[4] as shown by the corresponding interaction energies (−64.57 kJ mol−1 and −60.16 kJ mol−1, respectively). The various computational analyses confirm that these interactions are predominantly governed by non-covalent forces. Overall, this theoretical investigation provides valuable insights for developing CX[4]-based materials which can serve as effective host for remediation of hazardous pollutants, potentially capable of operating efficiently even in humid conditions.

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