Theoretical Prediction and Experimental Verification of ees Versus Time in Biocatalytic Resolution and its Application in a Bioresolution-inversion Process

A systematic theoretical derivation of bioresolution-inversion process was made. An equation was derived between the maximum ee value of final product ( ee f (max) ) and enantiomeric ratio ( E ) of a reaction. The corresponding equations of conv. (max) , ee p(max), ee s(max) versus E -value were also derivative and the interrelationships among ee f (max) , conv. (max), ee p(max) and ee s(max) were deduced. Furthermore, a simple equation was de-veloped to predict the enantiomeric excess of substrate ( ee s ) at any other time of the whole reaction course based on the ee s value which was determined at a certain reaction time. This equation of ee s versus time was verified by three different experiments. Based on the equation of ee s versus time, a new equation for predicting the time ( t (max) ) needed to reach the maximum enantiomeric excess of the final product ( ee f (max) ) after the resolution-inversion was developed.