Computational screening of homochiral metal–organic frameworks for enantioselective adsorption

Molecular simulations were used to screen a diverse collection of eight homochiral metal–organic frameworks (MOFs) for their ability to separate 19 chiral compounds by enantioselective adsorption. The simulation model was validated by comparison with available experimental data. It was found that high enantioselectivity is strongly correlated with a close match between the size of the pore and the size of the chiral sorbate molecule. However, there is also a possibility of no enantioselectivity even when the size of the pore matches with the size of the chiral sorbate molecule. A four-point model was used to explain this observation, and a solution to promote high enantioselectivity has been proposed.

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► Molecular simulations were used to screen eight homochiral MOFs for their ability to separate 19 chiral compounds.
► High enantioselectivity can be achieved when the sizes of the HMOF pore and the chiral sorbate molecule closely match.
► A four-point model was used to explain the observed behavior.