Abstract
With the aid of a general chromatography simulation program based on the theoretical plate model, three scenarios rationalizing the phenomenon of the separation of non-racemic mixtures into racemate and excess enantiomers by chromatography on achiral stationary phases were simulated. The separation, repeatedly observed in high-performance liquid chromatography and gas chromatography, can be explained by the formation of homo- and heterochiral self-associates ( i.e. RR, SS and RS). The kinetic calculations were performed using a Runge—Kutta routine. This program offers for the first time a general means of simulating dynamic chromatographic elution profiles involving any type of reaction occurring during chromatographic separation. Thus computer simulation of experimental elution profiles is no longer limited to first-order reactions such as enantiomerizations or isomerizations.
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