A Computational Investigation for the Chiral Chromatographic Separation of Benzimidazole Type Sulphoxides


Abstract: The computational study of chromatographic separations has become increasingly important in recent years. It supplies useful information about the mechanism of chromatographic separations and the design of stationary phases. In this study, the chromatographic separations of chiral benzimidazole type sulphoxides were analysed by utilising computational tools. The chiral separation mechanism of these compounds was analysed by molecular modelling methods. Molecular mechanics (MM+) were used as force field calculations. The separation factors and elution orders were determined from the interaction energies. Furthermore, the matrix effect on separation was investigated.

Keywords: Molecular modelling, sulphoxides, molecular, mechanics, chiral separation, chromatography

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