Abstract

B3LYP/6-311G(d,p) theory and MP2/6-311G(d,p) theory were used to calculate the Hetero-Diels-Alder reaction's mechanism of oxime and cyclopentadiene.The results indicate that C-N bonds' formation was prior to C-C bonds';the formation and fracture of C-N bonds and C-C bonds were asynchronous collaborative processes;C-O bond which was passivated did not participate in the reaction.Reactions agree with frontier orbital theory which is favorable for the hetero-Diels-Alder reaction's progress.From the perspective of thermodynamics and kinetics,the reaction is feasible and the optimization results are of great significance.Reaction's calculated data is in full agreement with literature's.

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