Anthracenyl polar embedded stationary phases with enhanced aromatic selectivity. Part II: A density functional theory study.

Mélanie Mignot,Benjamin Schammé,Vincent Tognetti,Laurent Joubert,Pascal Cardinael,Valérie Peulon-Agasse

Journal of Chromatography A（2017）

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摘要

•Enhanced affinity for polycyclic aromatic hydrocarbons than for alkylbenzenes.•Robust DFT-based computational protocol to model the overall ligand 3D structure.•Solvent effect taken into account through PCM and explicit solvation model.•Better understanding of the interaction mechanisms through a DFT rationalization.

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关键词

High-performance liquid chromatography,Aromatic stationary phase,Polar embedded group,Steric selectivity,Molecular modeling,Density functional theory,Chemical interactions,Energy decompositions

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