DFT studies of the hydroquinone adsorption on polypyrrole

In this study, the adsorption hydroquinone on polypyrrole (ppy) adsorbents has been investigated using the density functional theory (DFT) method. Calculations were performed at two levels, b3lyp/6-31+G(d,p) and WB97XD/6-31+G(d,p). Studies were in the gas phase and water solvent with the conductive polarizable continuum model (CPCM) model. Evaluation of energy level changes of Homo and Lumo orbitals, hardness, softness, electrophilicity, dipole moment, charge transfer by Mulliken method and natural bonding orbitals, adsorption energy, density of states diagrams, molecular electrostatic potential, intermolecular distances and non-covalent interaction analysis has been performed.