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Electrostatic versus polarization effects in the adsorption of aromatic molecules of varied polarity on an insulating hydrophobic surface

Ab initio calculations have been used to investigate the electronic and energetic behaviour accompanying the adsorption of aromatic molecules of different polarities onto an insulating hydrophobic surface, as a convenient model for the study of characteristic weak adsorption processes in biochemistry (ligand–receptor interactions) and geochemistry (aromatic pollutants on soil minerals). Four poly-chlorinated dibenzo-p-dioxin molecules of different polarities were chosen as adsorbates; the surface was the (001) surface of pyrophyllite, a chemically inert, weakly polar, covalently bonded surface. The fairly weak interactions were observed to be dominated by local electrostatics rather than global multipoles or hybridization. The polarization induced on the adsorbate has been analysed. A small transfer of electron density was also observed from the molecule to the surface.