期刊
JOURNAL OF CHROMATOGRAPHY A
卷 1409, 期 -, 页码 89-107出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.chroma.2015.07.027
关键词
Polyproline; Solvation; Selectivity; Chirality; Interfaces; Chiral chromatography
资金
- Natural Sciences and Engineering Research Council (NSERC) of Canada
Molecular dynamics simulations are employed to examine the selectivity of four proline-based chiral stationary phases in two solvent environments, a relatively apolar n-hexane/2-propanol solvent and a polar water/methanol solvent. The four chiral surfaces are based on a BOC-terminated diproline, a TMA-terminated diproline, a TMA-terminated triproline and a TMA-terminated hexaproline. This range of chiral selectors allows an analysis of the impact of oligomer length and terminal group on selectivity while the two solvent environments indicate the impact of solvent hydrogen bonding and polarity. The selector-analyte interactions are examined for six closely related analytes that each have an aromatic moiety, a hydrogen, and an alcohol group directly bonded to the stereocenter. The analytes differ in the nature of the aromatic group (phenyl or anthracyl), in the attachment point (to the central ring or a side ring in the anthracyl), and in the fourth group bonded to the carbon (CH3, CF3, or C2H5). For each of the 48 solvent + selector + analyte systems, selectivity factors are calculated and, when possible, compared to experiment. The docking mode for these praline-based selectors is analyzed. (C) 2015 Elsevier B.V. All rights reserved.
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