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Zeolite molecular sieves are microporous aluminosilicate framework materials containing channels and cavities with molecular dimensions . They are widely used in industry as ion-exchangers, sorbents and catalysts. In the last decade, the increased awareness of the environmental hazards that are caused by chlorinated halocarbons has led to the development of new separation and catalytic conversion processes that utilize zeolites. The effectiveness of zeolites is based on its porous nature and on the distinct interactions between the zeolitic hosts and adsorbed guest species. Among the chemical and physical transformations that a zeolite may induce to a guest molecule, in our research we consider conformational changes of the adsorbed guest molecule due to electrostatic interactions with the zeolite framework. The existence of different conformers of the guest molecule is one of the factors that affects the separation efficiencies of zeolites. Different conformers can have different electric dipole and quadrupole moments, and these molecular properties can affect the heats of adsorption and diffusion of the guest molecules inside the zeolite hosts. In the figures conformations of 1,1,2-trichloro ethane (TCE) in Faujasite (FAU) structure zeolites including sodium Y (Na-Y) and siliceous Y (Si-Y) are shown.