Abstract
Three types of diastereomeric complexes formed between low molecular chiral selectors and enantiomeric analytes were modeled in order to simulate enantioseparation of these analytes via the complexation gas chromatography, chiral ligand exchange liquid chromatography and charge transfer complexation liquid chromatography. The diastereomeric complexes were submitted to optimization of geometry and to sequential search of low energy conformations. The differences of the total energy of interaction obtained for the two enantiomeric solutes, R and S, were correlated with the experimental values of the differences in the change in Gibbs free energy. The application of molecular mechanics could facilitate predicting of separation and the elution order of enantiomeric solutes on the accessible, and promote designing of new chiral stationary phases.
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