A computer program for analysis, simulation and optimization of asymmetric catalytic processes proceeding through two consecutive steps. Type 2: sequential kinetic resolutions

A computer program was developed for the treatment of sequential kinetic resolutions, i.e. a kinetic resolution of a bifunctional racemate which proceeds via two consecutive steps. The program allows the analysis, simulation and optimization of such processes and it facilitates the determination of the point of the reaction at which each species - either the remaining substrate, the reaction intermediate or the final product - can be harvested with a maximum in chemical and/or optical yield. A case study shows that, provided the selectivities of the individual steps are matching, sequential resolutions offer considerably higher enantiomeric purities of product(s) as compared to conventional single-step processes. In an extension to previous studies, which recommended that the rate of both steps should be equal to achieve an optimal reinforcement of the selectivities, it was shown that systems which do not fit into this pattern can also lead to products having a maximum chemical and/or optical yield as long as the right species - either the remaining substrate, the reaction intermediate and/or the final product - is harvested at the appropriate degree of conversion. (C) 1997 Elsevier Science Ltd.