Sun Yun-peng
2005
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Journal
Chemical Researches
Abstract
AM1 method was performed to study the stereo-controlling step of the enantioselective reduction of 1-(4-chloro-phenyl)-3-morpholin-4-yl-propane-1-one catalyzed by (S)-4-benzyl-5,5-diphenyl- 1,3,2-oxazaborolidine. The optimized geometries, thermal enthalpies and entropies of the (R)- and (S)- transition states in this step were obtained. The calculated optical activity (e.e. value) of the final product was in good agreement with the experimental result.