Atropisomerisation in dichloropolysiphenol
DOI: 10.14469/hpc/10735 Metadata
Created: 2022-07-28 15:58
Last modified: 2022-07-30 16:01
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian calculations
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/10733 | Atropisomerisation in dichloro polysiphenol, Cl...Cl bond, TS, OH isomer, G = -1760.319758, ΔG‡ = 25.3 |
| 10.14469/hpc/3888 | Dichloro polysiphenol, aug-pcSSeg-1 NMR(spinspin,mixed) |
| 10.14469/hpc/3886 | Dichloro polysiphenol, C-C bond, intermediate energy atropisomer, G = -1760.332882, ΔG‡ = 13.9 kcal/mol |
| 10.14469/hpc/3885 | Atropisomerisation in dichloro polysiphenol, Cl...Cl bond, TS G = -1760.313076 ΔG‡ = 26.3 kcal/mol |
| 10.14469/hpc/3884 | GS for atropisomerisation in dichloro polysiphenol, C-C bond, G = -1760.354991 |
| 10.14469/hpc/3889 | Relaxed scan for atropisomerisation C-C bond, dichloropolysiphenol |
| 10.14469/hpc/3887 | Relaxe scan for atropisomerisation Cl...Cl bond dichloro polysiphenol |
| 10.14469/hpc/3882 | Dichloro polysiphenol, Atropisomerisation Cl...Cl IRC |
| 10.14469/hpc/10745 | GS for atropisomerisation in dichloro polysiphenol, OH isomer, G = -1760.360064 |