A COMPUTER-PROGRAM FOR ANALYSIS, SIMULATION AND OPTIMIZATION OF ASYMMETRIC CATALYTIC PROCESSES PROCEEDING THROUGH 2 CONSECUTIVE STEPS - TYPE-2 - SEQUENTIAL KINETIC RESOLUTIONS

A computer program was developed for the treatment of sequential kinet ic resolutions, i.e. a kinetic resolution of a bifunctional racemate w hich proceeds via two consecutive steps. The program allows the analys is, simulation and optimization of such processes and it facilitates t he 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 indi vidual steps are matching, sequential resolutions offer considerably h igher enantiomeric purities of product(s) as compared to conventional single-step processes. In an extension to previous studies, which reco mmended that the rate of both steps should be equal to achieve an opti mal reinforcement of the selectivities, it was shown that systems whic h do not fit into this pattern can also lead to products having a maxi mum chemical and/or optical yield as long as the right species - eithe r the remaining substrate, the reaction intermediate and/or the final product - is harvested at the appropriate degree of conversion. (C) 19 97 Elsevier Science Ltd.