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

Bouzid Gassoumi (1, 2) , Houcine Ghalla (3) , Rafik Ben Chaâbane (1)

1 LIMA - Laboratoire des Interfaces et Matériaux Avancés [Monastir]
2 iLM - THEOCHEM - iLM - Physico-chimie théorique
3 FSM - Faculté des Sciences de Monastir

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.

Mots clés: Calix[4]arene; Hydrogen bond; Molecular electrostatic potential; Electron population; Interaction energies

Domaines: Sciences de l'ingénieur [physics]; Chimie; Physique [physics]

Bouzid Gassoumi, Houcine Ghalla, Rafik Ben Chaâbane. Host-guest complexation studies of NO3, NO2, CO2, and N2 gas with the calix[4]arene molecule. Journal of Molecular Modeling, 2020, 26 (6), ⟨10.1007/s00894-020-04416-2⟩. ⟨hal-02869492⟩