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Host-guest complexation studies of NO3, NO2, CO2, and N2 gas with the calix[4]arene molecule

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Abstract

Calix[n]arenes (abbreviated as CX[n]) are the macro-molecules based on phenol groups with a hydrophobic cavity to encapsulate a gas or small molecules. They are used as molecular vehicles. For instance, these molecules are used in the activation of the solubility of monomers in the specific media and in pharmaceutical drug delivery. The limit of the development of gaseous pollutants will be a vital subject in the future. The polluting gases NO3, NO2, CO2, N2, etc., need cage molecules, such as CX[4], to be encapsulated. In this report, the red shift of the H-bonding interactions of the CX[4]-gas (by adding the gas inside or outside the cavity) is clearly explained by the vibrational analysis. The electronic spectra of the complexes of CX[4] with NO3, NO2, CO2, and N2) exhibit a blue-shift pick in comparison with the ones observed for the CX[4] molecule. The electrophilic and nucleophilic sites of the stable host-guest have been investigated. Additionally, the non-covalent interactions have been calculated based on the reduced density gradient RDG and QTAIM theory.

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Acknowledgments

In this work, we were granted access to the HPC resources of the FLMSN, “Fédération Lyonnaise de Modélisation et Sciences Numériques,” partner of EQUIPEX EQUIP@MESO and to the “Centre de calcul CC-IN2P3” at Villeurbanne, France.

Funding

The authors were financially supported by the Tunisian Ministry of High Education and Scientific Research.

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Authors and Affiliations

  1. Laboratory of Advanced Materials and Interfaces (LIMA), Faculty of Science of Monastir, University of Monastir, Avenue of Environment, 5000, Monastir, Tunisia

    Bouzid Gassoumi & Rafik Ben Chaabane

  2. Institute of Light and Matter, UMR 5306 University of Lyon 1-CNRS, University of Lyon, 69622, Villeurbanne cedex, France

    Bouzid Gassoumi

  3. Quantum and Statistical Physics Laboratory, Faculty of Science, University of Monastir, 5079, Monastir, Tunisia

    Houcine Ghalla

Authors
  1. Bouzid Gassoumi
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  2. Houcine Ghalla
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  3. Rafik Ben Chaabane
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Correspondence to Bouzid Gassoumi or Rafik Ben Chaabane.

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Gassoumi, B., Ghalla, H. & Chaabane, R.B. Host-guest complexation studies of NO3, NO2, CO2, and N2 gas with the calix[4]arene molecule. J Mol Model 26, 149 (2020). https://doi.org/10.1007/s00894-020-04416-2

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