Bidentate NHC-Containing Ligands for Copper Catalyzed Synthesis of Functionalized Diaryl Ethers. M06-L DFT method
DOI: 10.14469/hpc/13435 Metadata
Created: 2023-11-23 09:11
Last modified: 2024-03-15 07:04
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Co-author: Luis Casarrubios
Description
Gaussian calculations
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13922 | Bidentate NHC-Containing Ligands for Copper Catalyzed Synthesis of Functionalized Diaryl Ethers with Low Catalyst Loading. DFT Methods. |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/13510 | sigma metathesis TS, M06L/Def2-TZVPP, , G = -3636.244750 @T355P=58 G = -3636.263127 DG = 38.4 |
| 10.14469/hpc/13522 | TEre separated ion pair M06-L/Def2-TZVPP, @T355P58 G = -3338.213389 |
| 10.14469/hpc/13436 | PhI reactant M06L/ Def2-TZVPP G =-529.515844 @T355P=58 G = -529.518717 |
| 10.14469/hpc/13438 | Ligand reactant M06L/Def2-TZVPP G = -529.515844 + -3106.790634 = -3,636.306478 @T355P=58 G = -3106.805563 ==> G = -3,636.32428 |
| 10.14469/hpc/13441 | Oxidative-addition TS, M06L/Def2-TZVPP, G = -3636.273427, DG = 20.7 @T355P58 G = -3636.291267 DG = 20.7 |
| 10.14469/hpc/13445 | TS Reductive elimination, M06L/Def2-TZVPP (short Cu-I bond) G = -3636.257244, (2 -ve) DG = 30.1 ==> -3636.258783 DG = 29.9 @T355P58 G = -3636.276763 DG = 29.8 |
| 10.14469/hpc/13443 | TS Reductive elimination, M06L/Def2-TZVPP (long Cu-I bond) G = -3636.273285 DDG = 20.8 @T355P58 G =-3636.291607, DG = 20.5 |