Theoretical study of the carbonyl-ene reaction between formaldehyde and propylene on the MgY zeolite

Alkaline earth-metal cation-exchanged faujasite zeolites have received widely attention, especially in catalyzing the reaction of oxygen-containing organic compounds. As a common one-carbon electrophile in the organic synthesis, preservation and reaction of formaldehyde were limited by its low boiling point and polymerization tendency. In this paper, a classical carbonyl-ene reaction between formaldehyde and propylene was examined on the MgY zeolite catalyzed system and the bare system by ONIOM2 (B3LYP/6-31G(d,p):UFF) method and density-functional (B3LYP/6-31G(d,p)) calculation, respectively. It was found that reaction energy barrier on the MgY zeolite was 15.4 kcal/mol, lower than the bare system (26.1 kcal/mol). And the adsorption energy of formaldehyde on the MgY zeolite have reached 27.5 kcal/mol which illustrate that formaldehyde can be successfully preserved by MgY zeolite in a monomer at the ambient temperature. In addition, some thermodynamic constants (ΔH and ΔG) and rate constants (k) were also analyzed.