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

¹ School of Chemical and Environmental Engineering, Shanghai Institute of Technology, Shanghai, China
² College of Life and Environment Science, Shanghai Normal University, Shanghai, China

^* Corresponding author: xuyi@sit.edu.cn

Abstract

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.