Dimethyl ketal hydrolysis catalysed by hydroxide and hydronium ions
DOI: 10.14469/hpc/8071 Metadata
Created: 2021-04-06 08:54
Last modified: 2021-04-07 11:23
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussi 16 calculations
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/177 | Computation data for Henry Rzepa's blog |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/8029 | Dimethyl ketal hydrolysis using hydroxide anion, 8-ring Def2-SVP |
| 10.14469/hpc/8031 | Dimethyl ketal hydrolysis using hydroxide anion, 8-ring Def2-SVP IRC |
| 10.14469/hpc/8055 | Dimethyl ketal hydrolysis using hydroxide anion + 4H2O, IRC |
| 10.14469/hpc/8056 | Dimethyl ketal hydrolysis , 8-ring ketal to enol TS1 hydroxyl anion, G = -576.158259 |
| 10.14469/hpc/8062 | Dimethyl ketal hydrolysis using hydroxide anion + 4H2O, G = -728.829278 |
| 10.14469/hpc/8063 | Dimethyl ketal hydrolysis , 8-ring ketal to enol TS1 hydroxyl IRC |
| 10.14469/hpc/8074 | Dimethyl ketal hydrolysis , 8-ring ketal to enol Reactant hydroxyl anion G = -576.212753 |
| 10.14469/hpc/8064 | Dimethyl ketal hydrolysis , 8-ring ketal to enol TS1 hydronium, -577.108358 (React -577.134230) DG = 16.2; TS2 = -577.111963, DG = 13.4, TS3 -577.139835 DG = -3.5 |