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 aromat ic 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 discus sed. It has been found that interactions between the substituent group s of the aromatic compounds and silanol groups of silica gel contribut e much to the adsorption,