Please use this identifier to cite or link to this item:
|Title:||Enantioselective adsorption and diffusion of S-/R-glycidol in homochiral zeolites: A molecular simulation study|
|Authors:||Zhang, L. |
|Source:||Zhang, L., Jiang, J. (2011-02-01). Enantioselective adsorption and diffusion of S-/R-glycidol in homochiral zeolites: A molecular simulation study. Journal of Membrane Science 367 (1-2) : 63-70. ScholarBank@NUS Repository. https://doi.org/10.1016/j.memsci.2010.10.038|
|Abstract:||As the first example of enantiopure homochiral zeolites, silicogermanates SU-32 can be synthesized in right- (SU-32a) or left-handed (SU-32b). These rare chiral zeolites provide beautiful benchmark structures to examine the microscopic properties of chiral molecules in the helical channels with only a single handedness. We report a molecular simulation study to investigate the enantioselective adsorption and diffusion of S-/R-glycidol enantiomers in SU-32a and SU-32b. S-glycidol is found to interact with SU-32a more strongly than R-glycidol and preferentially adsorbed in SU-32a, and the opposite is observed in SU-32b. The enantiomeric excess of S-/R-glycidol racemic mixture in SU-32a and SU-32b is up to 25% and slightly decreases with increasing temperature. For pure enantiomers, S-glycidol diffuses faster in SU-32a and slower in SU-32b, whereas the reverse is true for R-glycidol. The free energy analysis suggests that S-glycidol encounters a lower barrier to diffuse in SU-32a but a higher one in SU-32b. For S-/R-glycidol racemic mixture, the diffusion difference between two enantiomers becomes negligible as loading increases. This study reveals that enantiopure SU-32a and SU-32b have distinct enantioselectivity for glycidol enantiomers, particularly the selective adsorption, and might be useful for chiral separation. © 2010 Elsevier B.V.|
|Source Title:||Journal of Membrane Science|
|Appears in Collections:||Staff Publications|
Show full item record
Files in This Item:
There are no files associated with this item.
checked on Dec 6, 2017
WEB OF SCIENCETM
checked on Nov 18, 2017
checked on Dec 10, 2017
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.