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Abstract: A computational approach was developed to optimize the monomer formulation of molecularly imprinted catalysts. A virtual library of the intermediates of a lipase-catalysed transesterification process was constructed using Chem3D software with p-nitrophenyl acetate as substrate. The energies of the intermediates were minimized using the semi-empirical MOPAC method with the most stable intermediate expected to lead to a higher turn over rate. According to the optimization results, a MIC was prepared by co-polymerising 4(5)-vinylimidazole and itaconic acid with trimethylpropanol trimethacrylate micro spheres in the presence of p-nitrophenyl acetate. The MIC achieved of the transesterification process between p-nitrophenyl acetate and hexanol with a turn over rate of 26.2 min-1, and showed substrate specificity towards its template with a 6.5-fold preference for p-nitrophenyl acetate over p-nitrophenyl salicylate
Template and target information: p-nitrophenyl acetate