Mechanism of the Swern oxidation: Transition state kinetic isotope effect calculations for system with explicit solvent chloroform molecules
DOI: 10.14469/hpc/13154 Metadata
Created: 2023-08-25 12:23
Last modified: 2024-08-08 09:27
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculations
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13058 | Modelling kinetic isotope effects for SWERN Oxidation. DFT-based transition structure Theory is OK. |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/13236 | Swern oxidation, React1-endo, B3LYP+GD3+BJ/Def2-TZVPP, SCRF= IEFPCM,chloroform, => 1HCCl3 explicit solvents, G -2243.030429 |
| 10.14469/hpc/13237 | Swern oxidation, TS1-endo, B3LYP+GD3+BJ/Def2-TZVPP, SCRF=IEFPCM, chloroform, => 3HCCl3 explicit solvents, G =-5081.840853 |
| 10.14469/hpc/13230 | Swern oxidation, TS1-endo, B3LYP+GD3+BJ/Def2-TZVPP, SCRF= IEFPCM,chloroform, => 2HCCl3 explicit solvents, G = -3662.433348 |
| 10.14469/hpc/13228 | Swern oxidation, React1-endo, B3LYP+GD3+BJ/Def2-TZVPP, SCRF= IEFPCM, chloroform, => 2HCCl3 explicit solvents, G = -3662.438811 |
| 10.14469/hpc/13234 | Swern oxidation, TS1-endo, B3LYP+GD3+BJ/Def2-TZVPP, SCRF/IEFPCM, chloroform, => 3HCCl3 explicit solvents, G = -5081.841088 |
| 10.14469/hpc/13255 | Swern oxidation, React1 endo, B3LYP+GD3+BJ/Def2-TZVPP, SCRF= IEFPCM,chloroform, => 3HCCl3 explicit solvents, G = -5081.846259 |
| 10.14469/hpc/13271 | Swern oxidation, React- endo, B3LYP+GD3+BJ/Def2-TZVPP, SCRF= IEFPCM, chloroform on its own, G = -1419.413735 |
| 10.14469/hpc/13272 | Swern oxidation, React- endo, B3LYP+GD3+BJ/Def2-QZVPP, SCRF= IEFPCM, chloroform on its own, G = -1419.460633 |
| 10.14469/hpc/13273 | Swern oxidation, React-endo, B3LYP+GD3+BJ/Def2-QZVPP, SCRF= IEFPCM,chloroform, => 1HCCl3 explicit solvents, G = -2243.116298 |
| 10.14469/hpc/13276 | Swern oxidation, TS1-endo, B3LYP+GD3+BJ/Def2-QZVPP, SCRF= IEFPCM,chloroform, => 1HCCl3 explicit solvents, G = -2243.107354 |
| 10.14469/hpc/13235 | Swern oxidation, TS1-endo, B3LYP+GD3+BJ/Def2-TZVPP, SCRF= IEFPCM, chloroform, => 1HCCl3 explicit solvent, G = -2243.021692 |