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Mechanistic Insights into Palladium(II)-Catalyzed Carboxylation of Thiophene and Carbon Dioxide
| Content Provider | MDPI |
|---|---|
| Author | Zhang, Qingjun Ma, Youguang Zeng, Aiwu |
| Copyright Year | 2022 |
| Description | The mechanism in palladium-catalyzed carboxylation of thiophene and $CO_{2}$ 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 $CO_{2}$ 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 $CO_{2}$, and the $CO_{2}$ 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. |
| Starting Page | 654 |
| e-ISSN | 20734344 |
| DOI | 10.3390/catal12060654 |
| Journal | Catalysts |
| Issue Number | 6 |
| Volume Number | 12 |
| Language | English |
| Publisher | MDPI |
| Publisher Date | 2022-06-15 |
| Access Restriction | Open |
| Subject Keyword | Catalysts Transition Metal Dft Cyclic Conformation Acyclic Arrangement |
| Content Type | Text |
| Resource Type | Article |
