Mechanism of the Swern oxidation: Transition state kinetic isotope effect calculations
DOI: 10.14469/hpc/13057 Metadata
Created: 2023-08-14 11:28
Last modified: 2023-11-08 16:19
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Co-author: Henry Rzepa
Description
Calculations of KIEs
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Plotting.ipynb | 2KB | application/octet-stream | Python code to generate Eyring plots and calculate KIEs |
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/12962 | Endo TS1 PM7 Model |
| 10.14469/hpc/12964 | Endo TS1 B3LYP/6-31+G(d,p) Model |
| 10.14469/hpc/12975 | Endo TS1 G03 B3LYP/6-31+G(d,p) Model |
| 10.14469/hpc/12984 | Endo TS1 B3LYP/def2-SVP Model |
| 10.14469/hpc/12987 | Endo TS1 B3LYP/def2-SVPP Model |
| 10.14469/hpc/13003 | Endo TS1 B3LYP/def2-QZVPP Model |
| 10.14469/hpc/13014 | Endo TS1 WB97XD/def2-TZVPP Model |
| 10.14469/hpc/13027 | Endo TS1 WB97XD/def2-QZVPP Model |
| 10.14469/hpc/13038 | Endo TS1 B2PLYP-D3/def2-TZVPP Model |
| 10.14469/hpc/12990 | Endo TS1 B3LYP/def2-TZVPP Model |
| 10.14469/hpc/13136 | Exo TS1 B3LYP/6-31+G(d,p) Model |
| 10.14469/hpc/13374 | Generating Eyring plots and calculating KIEs |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.1021/jo101636w | Mechanism of the Swern Oxidation: Significant Deviations from Transition State Theory |