Mechanism of the Swern oxidation: Models including Me3N/Me3NH+Cl(-)
DOI: 10.14469/hpc/13107 Metadata
Created: 2023-08-22 09:52
Last modified: 2023-10-16 15:28
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculations, including the base component in the model
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/13103 | Swern, TS in the presence of Cl(-)NHMe3(+), Def2-TZVPP, G = -1458.953030, IRC |
| 10.14469/hpc/13088 | Swern, TS in the presence of Cl(-)NHMe3(+), Def2-TZVPP, G = -1458.953030 ==>alt position for Cl(-) next to NMe3 G = -1458.949803 |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/13106 | Mechanism of the Swern oxidation: Associated transition states |