Mechanism of the Swern oxidation: Conformational analysis of reactants 2 and 3
DOI: 10.14469/hpc/13337 Metadata
Created: 2023-10-09 09:53
Last modified: 2024-04-20 06:46
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculations using IEFPCM solvation method
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/14062 | Reactant, 360 rotation to explore conformations, Def2-TZVPP + Dispersion/DCM 4 degree steps, maxstep=10, Alternate dihedral, 12 15 16 21 |
| 10.14469/hpc/13338 | Endo_TS1_G16_PCM_DCM_def2svp_v_01_reactant B3LYP/def2svp ==> exo-reactant |
| 10.14469/hpc/13339 | Endo_TS1_G16_PCM_DCM_def2svpp_v_01_reactant B3LYP/def2svpp ==> exo-reactant |
| 10.14469/hpc/13340 | Endo_TS1_G16_PCM_DCM_v_01_reactant B3LYP/6-31+G(d,p) ==> exo reactant |
| 10.14469/hpc/13341 | Endo_TS1_G16_PCM_DCM_v_01_reactant B3LYP/6-31+G(d,p) ==> exo reactant |
| 10.14469/hpc/13342 | Endo_TS1_G16_PCM_DCM_def2tzvpp_v_01_reactant B3LYP/def2tzvpp ==> exo-reactant |
| 10.14469/hpc/13343 | Endo_TS1_G16_PCM_DCM_WB97XD_def2tzvpp_v_01_reactant ==> exo-reactant |
| 10.14469/hpc/13344 | Exo_TS1_G16_PCM_dichloromethane_def2qzvpp_reactant, + dispersion correction, G= -823.661876 atoms 13/14 transposed |
| 10.14469/hpc/13345 | Endo_TS1_G16_PCM_DCM_v_01_reactant B3LYP/6-31+G(d,p) ==> exo reactant (R)-Reactant |
| 10.14469/hpc/13348 | Endo_TS1_G16_PCM_DCM_b2plypd3_def2tzvpp_v_01_reactant ==> exo-reactant |
| 10.14469/hpc/13347 | Endo_TS1_G16_PCM_DCM_WB97XD_def2qzvpp_v_01_reactant ==> exo-reactant |
| 10.14469/hpc/13349 | Endo_React_G16_PCM_dichloromethane_def2qzvpp_v_01_ + dispersion correction, b3lyp def2qzvpp G = -823.659964 ==> exo-reactant |
| 10.14469/hpc/13350 | Endo_TS1_G16_PCM_DCM_def2qzvpp_v_01_reactant B3LYP/def2qzvpp ==> exo-reactant |
| 10.14469/hpc/13352 | endo-react tight QZVPP, G = -823.661387 C-O torsion 16-15-12-13 -10.2 |
| 10.14469/hpc/13346 | exo-react tight QZVPP, G = -823.661519 C-O torsion 16-15-12-13 -165.2 |
| 10.14469/hpc/13355 | Reactant, 360 rotation to explore conformations, Def2-TZVPP + Dispersion/DCM 4 degree steps tight optimization |
| 10.14469/hpc/14061 | Reactant, 360 rotation to explore conformations, Def2-TZVPP + Dispersion/DCM -4 degree steps, maxstep=10 |