Atropisomerisation in difluoropolysiphenol
DOI: 10.14469/hpc/10737 Metadata
Created: 2022-07-28 16:04
Last modified: 2022-08-05 20:09
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculations. Download logfiles and checkpoint files and load into an appropriate program such as Avogadro, Gaussview or a simple text editor. SVG and GIF files can be viewed by dropping into a browser window.
Live view
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| atropff.gif | 4MB | image/gif | IRC animation |
| index.html | 476 | text/html | Root document, V1 |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/3883 | Computational data for (±)-Polysiphenol and other Analogues via Symmetrical Intermolecular Dimerizations: a Synthetic, Spectroscopic, Structural and Computational Study |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/10804 | Atropisomerism in 4,5-difluoro-2,3,6,7-tetramethoxyphenanthrene, GS G = -1196.655524 |
| 10.14469/hpc/10721 | Difluoro polysiphenol, Atropisomerisation F...F TS superfine grid G =-1039.593049, ΔG‡ = 10.5 kcal/mol. |
| 10.14469/hpc/10708 | Difluoro polysiphenol, Ground state, G = -1039.610351 |
| 10.14469/hpc/10728 | Difluoro polysiphenol, Atropisomerisation F...F IRC |
| 10.14469/hpc/10747 | Difluoro polysiphenol, Atropisomerisation F...F TS superfine grid OH isomer, G = -1039.598652, ΔG‡ = 10.5 kcal/mol |
| 10.14469/hpc/10743 | Difluoro polysiphenol, Ground state, OH isomer, G = -1039.615434 |
| 10.14469/hpc/10790 | Atropisomerism in 4,5-difluoro-2,3,6,7-tetramethoxyphenanthrene, TS, G = -1196.637984 ΔG‡ = 11.0 |
| 10.14469/hpc/10756 | Difluoro polysiphenol, Atropisomerisation F...F OH isomer, IRC |