Abstract:A theoretical investigation of the 1,2-additon and 1,4-addition reactions of benzylamine to crotonaldehyde in toluene solution is reported in this study, including the effect of trace amounts of acetic acid (AcOH) and methanesulfonic acid (CH3SO2OH). We have determined the reaction free energy profile and performed a detailed microkinetic analysis. Our results point out that this reaction system needs catalysis to take place and it was found that CH3SO2OH is a powerful catalyst, outperforming AcOH in lowering … Show more
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