Solvation of the Whelk-O1 chiral stationary phase: A molecular dynamics study

Density functional theory calculations and molecular dynamics simulations are employed to explore the solvation of the Whelk-O1 chiral stationary phase. First, a semi-flexible representation of the Whelk-O1 selective molecule is extracted from an extensive series of B3LYP/6-311+ G(2d,p) calculations...

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Bibliographic Details
Published in:Journal of Chromatography A 2006-10, Vol.1131 (1), p.110-129
Main Authors: Zhao, Chunfeng, Cann, N.M.
Format: Article
Language:English
Subjects:
Analytical chemistry
Chemistry
Chiral stationary Phase
Chromatographic methods and physical methods associated with chromatography
Chromatography, High Pressure Liquid - instrumentation
Chromatography, High Pressure Liquid - methods
Computer Simulation
Exact sciences and technology
HPLC
Models, Molecular
Molecular Conformation
Molecular dynamics simulation
Molecular Structure
Normal-phase
Other chromatographic methods
Reversed-phase
Solvents - chemistry
Stereoisomerism
Supercritical
Whelk-O1
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Summary:Density functional theory calculations and molecular dynamics simulations are employed to explore the solvation of the Whelk-O1 chiral stationary phase. First, a semi-flexible representation of the Whelk-O1 selective molecule is extracted from an extensive series of B3LYP/6-311+ G(2d,p) calculations. The resulting model is used to build a chiral surface, including end-caps, for molecular dynamics study of the interface between solvent and Whelk-O1. Three solvent environments in common use for Whelk-O1 HPLC have been examined: a normal-phase solvent of n-hexane/2-propanol; a reversed-phase solvent of water/methanol; and a supercritical solvent of CO 2 and methanol. In each case, we analyze the interface with an emphasis on solvent composition and solvent hydrogen bonding to the Whelk-O1 selector.
ISSN:0021-9673
DOI:10.1016/j.chroma.2006.07.085