Chiral discrimination in mobile phases for HPLC

Renato Lukač, Andrew J. Clark, Syma Khalid, Alison Rodger, Alan Snedden, P. Mark Rodger

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

In this paper we present an algorithm and some preliminary results of a computer simulation study designed to elucidate the molecular interaction mechanisms associated with chiral discrimination in chiral high performance liquid chromatography (HPLC). Molecular dynamics simulations have been performed on a novel active stationary phase constituent based on disaccharides and a model analyte in a typical solvent used as mobile phase in chiral HPLC. The results are interpreted in terms of typical binding geometries and energies found from the simulations. This paper provides basic algorithms for predicting enantiomeric selectivity and for investigating the implications for choice of parameters such as solvent polarity and temperature for optimising chiral HPLC separations.

Original languageEnglish
Pages (from-to)411-423
Number of pages13
JournalJournal of Molecular Liquids
Volume98
Issue number99
DOIs
Publication statusPublished - 2002
Externally publishedYes

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