Structures and Mechanisms of the Carbonyl-ene Reaction between MOF-11 Encapsulated Formaldehyde and Propylene: An ONIOM Study
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Abstract
Metal−organic framework structures containing formaldehyde (HCHO@MOF-11) and its interactions with propylene were investigated by density-functional (B3LYP/6−31G(d,p)) and ONIOM (B3LYP/6−31G(d,p):UFF) calculations. For comparison, the carbonyl-ene reaction of propylene and formaldehyde was also studied with Cu+ alone as a catalyst. It was found that the metal−organic framework leads to an energy barrier of the reaction ΔEact of 24.1 kcal/mol. This compares to values of ΔEact of 34.4 kcal/mol for the uncatalyzed system and 6.4 kcal/mol if the reaction takes place with the Cu+ alone. The carbonyl-ene reaction of propylene using HCHO@MOF-11 takes place in a single concerted reaction step. The ΔEact value for MOF-11 is similar to that obtained for the zeolite catalyzed reaction (ΔEact = 25.1 kcal/mol, HCHO@Na-faujasite/CH3CH=CH2).
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