DFT Study on(S)-Proline-catalyzed Asymmetric Direct Aldol Reaction between Acetone and Isobutyraldehyde

B3LYP calculation was carried out to study the(S)-proline-catalyzedasymmetric direct aldol reaction between acetone and isobutyraldehyde.The optimized geometries and energies of enamine intermediates and four stereo-isomeric transition states in the stereo-controlling step of the reaction were obtained.The computed energy results reveal the enantioselectivity of the reaction.