Many biocatalytic reactions are proceeding via more than one step, and the kinetics of these processes are usually a nightmare for the organic chemist – just imagine that the product from step 1 constitutes the substrate for step 2. In order to facilitate the understanding of complex kinetics, we have developed several computer programs which have a nice and user-friendly surface while all the dry and boring math is hidden behind the screen. All programs are available free of charge from our ftp-server at ftp://borgc185.kfunigraz.ac.at for both Windows and MacOS.
This program is used for the calculation of the selectivity of kinetic resolutions – expressed as the Enantiomeric Ratio (E).
In case you observe some undesired spontaneous background reaction in a kinetic resolution, which is messing up your selectivity, you can calculate the maximum of selectivity, which you would obtain, if you could suppress the background reaction.
Two types of sequential reactions of a bifunctional starting material, i.e. (i) asymmetrization followed by kinetic resolution, and (ii) sequential kinetic resolution can be modelled and analyzed by using this program.
Cyclic deracemization of compounds possessing a sec-alcohol or sec-amino group proceeding via a cyclic sequential oxidation-reduction process can be dealt with this program.
A program for the analysis and optimization of dynamic (kinetic) resolutions is currently being developed and will be published at out website soon.
For further reading see:
- W. Kroutil, A. Kleewein, K. Faber, Tetrahedron: Asymmetry 1997, 8, 3251.
- W. Kroutil, A. Kleewein, K. Faber, Tetrahedron: Asymmetry 1997, 8, 3263.
- W. Kroutil, K. Faber, Tetrahedron: Asymmetry 1998, 9, 2901.