Comparison of gas phase and water solvent in adsorption of para-chlorophenol on polypyrrole with density functional theory

In this study, the adsorption of para-chlorophenol on polypyrrole was investigated using density functional theory (DFT). Studies were in the gas phase and water solvent with the conductive polarizable continuum model (CPCM) model. Calculations are performed at level wb۹۷xd/۶-۳۱+G(d, p). Evaluation of energy level changes, hardness, chemical potential, softness, electrophilicity, diploe moment, charge transfer by Mulliken method and natural bond orbitals (NBO), adsorption energy, the density of states (DOS) diagrams, molecular electrostatic potential (MEP), Intermolecular distances and analysis of non-covalent interactions (NCI) have been performed. Analysis of non-covalent interactions shows more van der Waals interactions between adsorbent and adsorbate in the correlation-exchange functional.

کلیدواژه ها:

Adsorption ، para-chlorophenol ، polypyrrole ، Density functional theory (DFT)