Molecular Modelling Untersuchungen zur Enantiomerentrennung in der HPLC (English shop)

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Chromatographic methods play an important role in enantiomer analysis. Enantioselective chromatography is suitable both for determining enantiomeric purity and for the resolution of racemates. The system that is the subject of the present investigation consists of the selector tert-butylcarbamoylquinine, which is covalently bound to an RP phase. A series of N-functionalised amino acids are considered as selectands: R/S-N-benzoylalanine, R/S-N-3,5-dinitrobenzoylalanine and R/S-N-acetylvaline.

Selectivity is a chromatographic parameter that provides a measure of the quality of the separation. Thermodynamic considerations show that there is a direct relationship between the selectivity and the stability of the complexes formed between the selector and the selectands. The aim of this investigation was to identify the structure of these complexes and, on this basis, to develop a model of the separation at the atomic level.