PREDICTING THE TEMPLATING ABILITY OF ORGANIC ADDITIVES FOR THE SYNTHESIS OF MICROPOROUS MATERIALS

A combination of several computer modeling techniques has been: applied to investigate the ability of organic molecules to template microporous materials. We show that the efficacy of a template can be rationalized in terms of the energetics of the host-template interactions. The calculated geometries of the template/framework combinations are in excellent agreement with the experimental structural data. The procedures used can successfully identify optimum templates for a given host and have applications in the synthesis of new microporous materials.