Mechanism of the Swern oxidation: Kinetic isotope effects for novel substituents
DOI: 10.14469/hpc/13327 Metadata
Created: 2023-09-28 08:14
Last modified: 2024-08-08 09:26
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/13323 | Endo_TS1_G16_PCM_DCM_def2tzvpp_v_01_reactant_bis(trifluoromethyl) + dispersion, G = -1498.025121 |
| 10.14469/hpc/13329 | Endo_TS1_G16_PCM_dichloromethane_def2qzvpp_v_01_reactant_bis(dimethylamine) + Dispersion, G =-1091.628617 |
| 10.14469/hpc/13321 | Endo_TS1_G16_PCM_dichloromethane_def2tzvpp_v_01_reactant_bis(dimethylamine) + Dispersion, G = -1091.571446 |
| 10.14469/hpc/13330 | Endo_TS1_G16_PCM_DCM_def2qzvpp_v_01_reactant_bis(trifluoromethyl) + dispersion, G = -1498.100754 |
| 10.14469/hpc/13354 | Endo_TS1-def2qzvpp_v_01_TS_bis(methoxy) reactant, G = -1052.780574 |
| 10.14469/hpc/13335 | Endo_TS1_G16_PCM_DCM_def2qzvpp_v_01_TS_bis(nitro) + dispersion, G =-1232.836624, ΔG = 27.23 |
| 10.14469/hpc/13334 | Endo_TS1_G16_PCM_DCM_def2qzvpp_v_01_reactant_bis(nitro) + dispersion, G =-1232.880017 |
| 10.14469/hpc/13320 | Endo_TS1_G16_PCM_def2tzvpp_v_02_bis(dimethylamine) + Dispersion G = -1091.561437, ΔG = 6.28 |
| 10.14469/hpc/13322 | Endo_TS1_G16_PCM_DCM_def2tzvpp_v_02_bis(trifluoromethyl) + dispersion G = -1497.995056, ΔG = 18.86 |
| 10.14469/hpc/13325 | Endo_TS1_G16_PCM_def2qzvpp_v_02_bis(dimethylamine) + Dispersion G = -1091.618361, ΔG = 6.44 |
| 10.14469/hpc/13326 | Endo_TS1_G16_PCM_DCM_def2qzvpp_v_02_bis(trifluoromethyl) + dispersion G = -1498.069257, ΔG = 19.77 |
| 10.14469/hpc/13351 | Endo_TS1_G16_PCM_DCM_def2qzvpp_v_01_TS_bis(methoxy), G = -1052.769790 |