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Dynamic high-resolution computer simulation of electrophoretic enantiomer separations with neutral cyclodextrins as chiral selectors


Breadmore, MC and Kwan, HY and Caslavska, J and Thormann, W, Dynamic high-resolution computer simulation of electrophoretic enantiomer separations with neutral cyclodextrins as chiral selectors, Electrophoresis, 33, (6) pp. 958-969. ISSN 0173-0835 (2012) [Refereed Article]

Copyright Statement

Copyright 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

DOI: doi:10.1002/elps.201100472


GENTRANS, a comprehensive one-dimensional dynamic simulator for electrophoretic separations and transport, was extended for handling electrokinetic chiral separations with a neutral ligand. The code can be employed to study the 1:1 interaction of monovalent weak and strong acids and bases with a single monovalent weak or strong acid or base additive, including a neutral cyclodextrin, under real experimental conditions. It is a tool to investigate the dynamics of chiral separations and to provide insight into the buffer systems used in chiral capillary zone electrophoresis (CZE) and chiral isotachophoresis. Analyte stacking across conductivity and buffer additive gradients, changes of additive concentration, buffer component concentration, pH, and conductivity across migrating sample zones and peaks, and the formation and migration of system peaks can thereby be investigated in a hitherto inaccessible way. For model systems with charged weak bases and neutral modified β-cyclodextrins at acidic pH, for which complexation constants, ionic mobilities, and mobilities of selector-analyte complexes have been determined by CZE, simulated and experimentally determined electropherograms and isotachopherograms are shown to be in good agreement. Simulation data reveal that CZE separations of cationic enantiomers performed in phosphate buffers at low pH occur behind a fast cationic migrating system peak that has a small impact on the buffer composition under which enantiomeric separation takes place.

Item Details

Item Type:Refereed Article
Keywords:chiral separation, enantiomer, isotachophoresis, simulation
Research Division:Chemical Sciences
Research Group:Analytical chemistry
Research Field:Separation science
Objective Division:Expanding Knowledge
Objective Group:Expanding knowledge
Objective Field:Expanding knowledge in the chemical sciences
UTAS Author:Breadmore, MC (Professor Michael Breadmore)
ID Code:82678
Year Published:2012
Web of Science® Times Cited:32
Deposited By:Austn Centre for Research in Separation Science
Deposited On:2013-02-12
Last Modified:2017-11-29

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