Possibility of Complexation of the Calix[4]Arene Molecule with the Polluting Gases: DFT and NCI-RDG Theory

Abstract

The calix[4]arenes (abbreviated as CX[4]) are characterized by a specific hydrophobic cavity formed by a four cyclically phenol groups to encapsulate a gas or small molecules. Recently, the CX[4] molecule is used in a specific media and in pharmaceutical drug delivery. The pollution problem will be a vital subject in the future because the increase of the explosions of the gaseous pollutants in the environment. In this report, we have encapsulated the polluting gases NO3, NO2, CO2 and N2 by the calix[4]arene molecule. In this work, The binding energies of the CX[4]-gas has been calculated including the BSSE (Basis Set Superposition Error) counterpoise (CP). The red-shift of the O-H bonding interactions obtained by adding the gas in the sensitive area of calix[4]arene is clearly explained by the infrared spectrum analysis. The Molecular electrostatic potential (MEP) of the stable CX[4]-gas complexes have been investigated in the endo-vs. exo-cavity regions. Finally, the non-covalent interactions analyses of the stable host-guests complexes have been estimated by using DFT calculations.