Atropisomerisation in bromochloropolysiphenol
DOI: 10.14469/hpc/10740 Metadata
Created: 2022-07-28 16:11
Last modified: 2022-07-30 16:01
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 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/10751 | Bromo, chloro polysiphenol, Atropisomerisation Cl...Br, ground state, OH isomer, G = -3871.914718 |
| 10.14469/hpc/10714 | Bromo, chloro polysiphenol, Atropisomerisation Cl...Br, TS, G = -3871.861944, ΔG‡ = 29.6 |
| 10.14469/hpc/10750 | Bromo, chloro polysiphenol, Atropisomerisation Cl...Br, TS OH isomer, G = -3871.870876 ΔG‡ = 27.5 |
| 10.14469/hpc/10715 | Bromo, chloro polysiphenol, Atropisomerisation Cl...Br, no intermediate energy isomer |
| 10.14469/hpc/10710 | Bromo, chloro polysiphenol, Atropisomerisation Cl...Br, IRC |
| 10.14469/hpc/10711 | Bromo, chloro polysiphenol, Atropisomerisation Cl...Br, lowest energy isomer, G = -3871.909050 |