Bidentate NHC-Containing Ligands for Copper Catalyzed Synthesis of Functionalized Diaryl Ethers. B3LYP DFT method
DOI: 10.14469/hpc/13494 Metadata
Created: 2023-12-15 16:44
Last modified: 2024-03-15 07:04
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Co-author: Luis Casarrubios
Description
Gaussian 16 caculations
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/13512 | TS Reductive elimination (short Cu-I bond), Def2-TZVPP, B3LYP, @T355P=58 G = -3636.531174 |
| 10.14469/hpc/13511 | TS metathesis, Def2-TZVPP, B3LYP, @T355P=58 G = -3636.529477 |
| 10.14469/hpc/13515 | TS Reductive elimination, Ion-pair isomer B3LYP /Def2-TZVPP, @T355P58 G = -3636.541930 DG = 38.3 |
| 10.14469/hpc/13516 | TS Reductive elimination, Ion-pair isomer B3LYP /Def2-TZVPP, G = -3636.543423 DG = 37.4 |
| 10.14469/hpc/13521 | TEre separated ion pair, b3lyp/Def2-TZVPP, @T355P58 G =-3338.538057 |
| 10.14469/hpc/13533 | PhI reactant, B3LYP+GD3+BJ/ Def2-TZVPP, G = -529.508174 @ 355.150K, 58.26000 Atm |
| 10.14469/hpc/13535 | TSre intimate ion pair, b3lyp+GD3+BJ/Def2-TZVPP, @T355P58 G = -3636.717863, DG = 22.32 |
| 10.14469/hpc/13534 | Oxidative-addition Reactant , B3LYP+GD3+BJ/Def2-TZVPP, G = -3107.245264 @ 355.150K, 58.26000 Atm |
| 10.14469/hpc/13498 | PhI reactant, B3LYP/ Def2-TZVPP, G = -529.483382 @ 355.150K, 58.26000 Atm |
| 10.14469/hpc/13499 | Oxidative-addition Reactant , B3LYP/Def2-TZVPP, G = -3107.119656+ -529.483382 = -3,636.603038 @ 355.150K, 58.26000 Atm |
| 10.14469/hpc/13504 | Oxidative-addition TS, B3LYP/Def2-TZVPP, G = -3636.532746 @ 355.150K, 58.26000 Atm, DG = 44.1 |