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

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Summary

Introduction

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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