Abstract
Simple Model Bonded-Phases to Design a Homogeneous Support for in Silico Chromatography
Highlights
The computational chemical calculation clearly demonstrated the difference of reversed-phase, aqueous hydrophilic interaction liquid chromatography and ion-exchange liquid chromatography
The computational chemical calculation was performed using simple bonded siloxane phases, and the calculated molecular interaction energy values clearly demonstrated the difference of reversed-phase, aqueous hydrophilic interaction liquid chromatography and ion-exchange liquid chromatography [9]
Model hexyl [C6], octyl [C8], hexenyl [C6yl], hexylamino [C6NH2], ionized hexylamino [C6NH3]- and hexylguanidyl [C6Gua]-bonded Pb-phases are shown as the examples in Figure 1, where these model phases are indicated as PbC8, PbC6yl, PbC6NH2, PbC6NH3 and PbC6Gua
Summary
The computational chemical calculation clearly demonstrated the difference of reversed-phase, aqueous hydrophilic interaction liquid chromatography and ion-exchange liquid chromatography. Even a model bonded-phase was constructed, but a relation between molecular interactions and chromatographic retention was not demonstrated [5]. Alkyl group bonded polysiloxane phases were constructed and the retention times of a variety of compounds, such as phenols, aromatic acids, acidic drugs and basic drugs, have been quantitatively described using the calculated MI energy values using the computational chemical method [in silico] [3, 4].
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