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Study on the Effect of Co-reductant Aldehydes on Epoxidation of Propylene Catalyzed by Metalloporphyrins

On the basis of density functional theory, theoretical calculation is conducted to obtain the free energy barriers of the reaction path, which may exist in the process of propylene epoxidation with co-reductant acrolein, propanal, crotonaldehyde, N -butyl aldehyde and isobutyl aldehyde respectively. And the optimal reaction path was determined to be free radical addition of peroxy acyl and propylene through analysis and comparison. In addition, the conclusion that auto-oxidation process of aldehydes and the decarboxylation in the reaction process have a certain influence on the epoxidation reaction can be conducted, and the results are in good consistent with the experimental data. It has a certain guiding effect on the choosing of co-reducing aldehydes.