UNSPECIFIED (2002) Chiral discrimination in mobile phases for HPLC. JOURNAL OF MOLECULAR LIQUIDS, 98-9 (Sp. Iss. SI). pp. 411-423. ISSN 0167-7322

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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.

Item Type:	Journal Article
Subjects:	Q Science > QD Chemistry Q Science > QC Physics
Journal or Publication Title:	JOURNAL OF MOLECULAR LIQUIDS
Publisher:	ELSEVIER SCIENCE BV
ISSN:	0167-7322
Date:	May 2002
Volume:	98-9
Number:	Sp. Iss. SI
Number of Pages:	13
Page Range:	pp. 411-423
Publication Status:	Published
URI:	http://wrap.warwick.ac.uk/id/eprint/11006

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