Bidentate NHC-Containing Ligands for Copper Catalyzed Synthesis of Functionalized Diaryl Ethers. ωB97X-D DFT method
DOI: 10.14469/hpc/13423 Metadata
Created: 2023-11-20 17:56
Last modified: 2024-03-15 07:03
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Co-author: Luis Casarrubios
Description
Gaussian 16 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/13513 | sigma metathesis TS, wB97XD/Def2-TZVPP, @T355P58 G = -3635.949685 |
| 10.14469/hpc/12948 | Ligand reactant wB97XD/Def2-TZVPP, G = -3106.622087 + -529.37503 ==> G = -3,635.997117 @T355P58 G = -3106.637000 ==> -3,636.014876 |
| 10.14469/hpc/12952 | Phenyl radical, wB97XD/Def2-TZVPP, G = -231.500139 @T355P58 G = -231.501187 |
| 10.14469/hpc/12953 | Halogen atom transfer, doublet for Cu_I after halogen transfer, wB97XD/ Def2-TZVPP, G= -3404.440925 + -231.500139 ==> -3,635.941064, ΔG = 35.2 @T355P58 G = -3404.456649 @T355P58 G = -3404.456649 |
| 10.14469/hpc/13373 | Reductive elimination, Ion-pair isomer wb97xd separated G = -3337.962176 + -297.989129 = -3,635.951305, original Cu-I G = -3635.937740) G = -3635.951606 @T355P58 G = -3635.969717 |
| 10.14469/hpc/12956 | Iodine anion as part of SET mechanism, wB97XD/Def2-TZVPP, G = -297.989129 + Ph radical (-231.500139) = -529.489268 (-529.37503 PhI) @T355P58 G = -297.988270 |
| 10.14469/hpc/13375 | Reductive elimination, wb97xd, cationic ion with loss of I(-), G = -3337.962176 @T355P58 G = -3337.978946 |
| 10.14469/hpc/12943 | Reductive elimination TS, wB97XD/Def2-TZVPP G =-3635.937740, ΔG= 37.26 @T355P58 G = -3635.955847 |
| 10.14469/hpc/13372 | I(-) wb97xd/Def2-TZVPP, G = -297.989129 @T355P58 G = -297.988270 |
| 10.14469/hpc/13377 | Reductive elimination, Ion-pair isomer rotamer, wB97XD/Def2-TZVPP, G = -3635.951914, ΔG= 28.3 @T355P58 G = -3635.970157 |
| 10.14469/hpc/12940 | PhI reactant, wB97XD/Def2-TZVPP, G = -529.37503 @T355P58 G= -529.377876 |
| 10.14469/hpc/12959 | Ligand reactant radical cation, SET mechanism, wB97XD/Def2-TZVPP, G = -3106.435420 + -529.489268 = -3,635.924688 ΔG = 45.6 @T355P58 G = -3106.449945 |
| 10.14469/hpc/13520 | Reductive elimination TS, wB97XD/Def2-TZVPP G =-3635.937740, ΔG= 37.26 @T355P58 G = -3635.955847 |
| 10.14469/hpc/12947 | Reductive elimination wB97XD/Def2-TZVPP, G = -3635.937740 STABLE wavefunction test |
| 10.14469/hpc/13460 | TS-oxid-addn_ wB97XD/Def2-TZVPP, G = -3635.949632 @T355P58 G = -3635.967113 |