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Molecular Modeling of Enantioselective Adsorption In Homochiral Metal-Organic Frameworks

Xiaoying Bao, Linda J. Broadbelt, and Randall Q. Snurr. Department of Chemical and Biological Engineering, Northwestern University, 2145 Sheridan Road, Technological Institute E136, Evanston, IL 60208-3120

Homochiral metal-organic frameworks (MOFs) with a single sense of chirality throughout the framework may be used as chiral stationary phases for preparative enantioselective separations. The highly porous frameworks and high surface areas of MOFs may lead to better production rates compared to conventional non-porous chiral stationary phases. Molecular simulation is employed in this study to predict the enantioselective adsorption of simple chiral hydrocarbons and chiral alcohols in several different homochiral MOFs. The enantioselective sites of adsorption are identified. It is found that both the inherent enantioselectivity and the accessibility of the adsorption sites are important for effective chiral separation. Suggestions on modification of the framework in order to enhance the enantioselectivity/accessibility of the enantioselective sites in the MOFs are made.