Exploration of the Mechanism, Chemospecificity, Regiospecificity and Stereoselectivity of the Cycloaddition Reaction between Hydroxyparthenolide and Nitrilimine: MEDT Study

Abstract The cycloaddition reaction between hydroxyparthenolide and nitrilimine has been investigated in molecular electron density theory (MEDT) at the B3LYP/6-31(d) computational level. The reaction paths including the six cycloaduit were explored. The DFT calculations show that the cyclization takes place on the C1=C2 double bond, which indicates that this reaction is chemiospecific and regiospecific in full compliance with the experimental results.In addition, we have studied the mechanism of this reaction, we found that this reaction followed asynchronous mechanism.