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The Activating Effect of Strong Acid for Pd-Catalyzed Directed C–H Activation by Concerted Metalation-Deprotonation Mechanism
| Content Provider | MDPI |
|---|---|
| Author | Jiang, Heming Sun, Tian-Yu |
| Copyright Year | 2021 |
| Description | A computational study on the origin of the activating effect for Pd-catalyzed directed C–H activation by the concerted metalation-deprotonation (CMD) mechanism is conducted. DFT calculations indicate that strong acids can make Pd catalysts coordinate with directing groups (DGs) of the substrates more strongly and lower the C–H activation energy barrier. For the CMD mechanism, the electrophilicity of the Pd center and the basicity of the corresponding acid ligand for deprotonating the C–H bond are vital to the overall C–H activation energy barrier. Furthermore, this rule might disclose the role of some additives for C–H activation. |
| Starting Page | 4083 |
| e-ISSN | 14203049 |
| DOI | 10.3390/molecules26134083 |
| Journal | Molecules |
| Issue Number | 13 |
| Volume Number | 26 |
| Language | English |
| Publisher | MDPI |
| Publisher Date | 2021-07-04 |
| Access Restriction | Open |
| Subject Keyword | Molecules Organic Chemistry Directed C–h Activation Concerted Metalation–deprotonation Mechanism Acid Effect Electrophilicity Basicity |
| Content Type | Text |
| Resource Type | Article |
