Swern, initial reactant prior to proton abstraction by NMe3 in the presence of Cl(-) (next to NMe3), Def2-TZVPP,G = -1458.953205
DOI: 10.14469/hpc/13087 Metadata
Created: 2023-08-20 13:25
Last modified: 2023-08-22 09:46
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| exo-react-NMe3.HCla-2-8-7-2.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| exo-react-NMe3.HCla-2-8-7-2.log | 10MB | chemical/x-gaussian-log | Gaussian log file |
| exo-ts1-NMe3-HCla.fchk | 28MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 5KB | chemical/x-cml | Optimised geometry |
| rawbinaryarray.baf | 48MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13106 | Mechanism of the Swern oxidation: Associated transition states for K1-k4 vs K0 vs Kinv (Scheme 1) |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/13085 | Lower energy isomer |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1458.953205 |
| inchi | InChI=1S/C12H22ClNOS/c1-14(2,10-17-13)18-11-16(3)15-9-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3 |
| inchi | InChI=1S/C9H13OS.C3H9N.Cl/c1-11(2)10-8-9-6-4-3-5-7-9;1-4(2)3;/h3-7H,8H2,1-2H3;1-3H3; |
| inchikey | VRDPIZYUNXASCP-UHFFFAOYSA-N |
| inchikey | JZYQCDDIZRXCAG-UHFFFAOYSA-N |