AB-INITIO MOLECULAR-ORBITAL AND MOLECULAR GRAPHICS STUDIES OF BENZENEADSORPTION IN NAY ZEOLITE

The interaction of benzene with the framework of the Na+-exchanged for m of Y-type zeolite is studied using a combination of ab initio molecu lar orbital calculations and molecular graphics, Using this combinatio n a visual rationalization of the forces governing the adsorption proc ess is developed, The observed adsorption sites, i.e., over the SII Na + and the center of the twelve ring, are graphically shown to represen t optimal accommodation of steric and electrostatic forces between sor bate and sorbent, Calculated sorption energies for both sites show goo d agreement with experimental determinations.