Abstract
Quantitative analysis of the retention of various optically active solutes on a modified β-cyclodextrin/silica chiral stationary phase was achieved using a molecular mechanics calculation of the CAChe program. Using computational chemical calculations, the various interactions between each enantiomer and the modified β-cyclodextrin chiral selector were calculated as energy contributions. These interaction energy values were then compared to the experimental values measured in normal phase liquid chromatography. Among the obtained predicted values, the best correlation was observed between the molecular interaction energy and the selectivity factor, α, calculated for the studied racemates.