title: Solvation of the Whelk-O1 chiral stationary phase: a molecular dynamics study.
abstract: 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.
authors.affiliation: Department of Chemistry, Queen's University, Kingston, Ontario K7L 3N6, Canada.
authors.forename: Chunfeng
authors.initials: C
authors.lastname: Zhao
authors.forename: N M
authors.initials: NM
authors.lastname: Cann
mesh_terms: D002851:Chromatography, High Pressure Liquid / Q000295:instrumentation / Q000379:methods*; D003198:Computer Simulation; D008958:Models, Molecular; D008968:Molecular Conformation; D015394:Molecular Structure; D012997:Solvents / Q000737:chemistry*; D013237:Stereoisomerism
chemical_list: D012997:Solvents