Atropisomerisation in dibromo-bis(dimethylmethylene) Polysiphenol
DOI: 10.14469/hpc/10785 Metadata
Created: 2022-08-04 07:49
Last modified: 2022-08-07 08:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculations. To view SVG plots or GIF animation of IRC responses, download file and drop into a browser window.
Live view
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Relative_ener.svg | 174KB | image/svg+xml | IRC energy response |
| rms_gnorm.svg | 179KB | image/svg+xml | IRC gradient norm response |
| dihedral-diaryl.svg | 179KB | image/svg+xml | IRC dihedral response along diaryl bond |
| dimethylene.svg | 174KB | image/svg+xml | IRC dihedral response along methylene bridge |
| dibromotetramethyl.gif | 6MB | image/gif | IRC animation |
| index.html | 494 | 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/10789 | dibromo-bis(dimethylmethylene) atropisomerism in polysiphenol, TS iso, G = -6140.529505, DG = 34.5 |
| 10.14469/hpc/10818 | dibromo-bis(dimethylmethylene) atropisomerism in polysiphenol, TS iso, G = -6140.529505, DG = 34.5, IRC, phase=2,3,8,9 +ve |
| 10.14469/hpc/10784 | dibromo-bis(dimethylmethylene) atropisomerism in polysiphenol, TS, G = -6140.547035 |
| 10.14469/hpc/10805 | dibromo-bis(dimethylmethylene) atropisomerism in polysiphenol, TS, G = -6140.547035, IRC, step=25, recalc=2 |
| 10.14469/hpc/10786 | dibromo-bis(dimethylmethylene) atropisomerism in polysiphenol, GS, G = -6140.55923 |
| 10.14469/hpc/10788 | dibromo-bis(dimethylmethylene) atropisomerism in polysiphenol, GS, iso G = -6140.584404 |