Abstract
The mechanism in palladium-catalyzed carboxylation of thiophene and CO2 is investigated using the density functional theory (DFT) calculations, including three consecutive steps of the formation of carbanion through breaking the C–H bond(s) via the palladium acetate, the elimination of acetic acid and the nucleophile attacking the weak electrophile CO2 to form C–C bond. Results show that the C–C bond is formed through taking the three-membered cyclic conformation arrangement involving the interaction of the transition metal and the CO2, and the CO2 insertion step is the rate-determining step for this entire reaction process. Aiming to precisely disclose what factor determine the origin of the activation energy barrier in this carboxylation reaction, the distortion/interaction analysis is performed along with the entire reaction coordinate.
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