1. Computational screening of homochiral metal–organic frameworks for enantioselective adsorption
- Author
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Bao, Xiaoying, Broadbelt, Linda J., and Snurr, Randall Q.
- Subjects
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MOLECULAR structure of metal-organic frameworks , *ADSORPTION (Chemistry) , *CHIRALITY , *SIMULATION methods & models , *BIOENGINEERING , *COMPARATIVE studies - Abstract
Abstract: 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. [Copyright &y& Elsevier]
- Published
- 2012
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