Computational screening of homochiral metal-organic frameworks for enantioselective adsorption

Xiaoying Bao, Linda J Broadbelt*, Randall Q Snurr

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

28 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)118-123
Number of pages6
JournalMicroporous and Mesoporous Materials
Volume157
DOIs
StatePublished - Jul 15 2012

Keywords

  • Adsorption
  • Chiral separations
  • Enantioselective separation
  • Metal-organic frameworks
  • Molecular simulation

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials

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