Fig. 4: Mechanism of the catalytic reaction. | Nature Communications

Fig. 4: Mechanism of the catalytic reaction.

From: Acidic graphene organocatalyst for the superior transformation of wastes into high-added-value chemicals

Fig. 4

Plausible mechanistic solketal (left) and acetal (right) pathways of the acetalization of glycerol with acetone on the G-ASA catalyst. Electronic reaction energies and activation barriers (in parentheses) obtained at the ωB97XD/6-31 + G(d)/SMD level of theory are in kcal/mol. Blue and red arrows indicate nucleophilic attacks and proton transfers, respectively.

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