AN AB-INITIO MO STUDY ON GAS-PHASE ADSORPTIVE INTERACTIONS OF AROMATIC-COMPOUNDS ONTO THE SURFACE OF SILICA-GEL

Microscopic features of gas-phase adsorption phenomena of a few aromatic compounds on the surface of silica gel have been investigated by ab initio molecular orbital (MO) calculations, The interaction energies and the structures of the adsorbate-adsorbent systems have been discussed. It has been found that interactions between the substituent groups of the aromatic compounds and silanol groups of silica gel contribute much to the adsorption,