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
DOI: 10.14469/hpc/8064 Metadata
Created: 2021-04-03 08:09
Last modified: 2021-04-07 11:23
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 2MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 3KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
| ketal-acid-irc.log | 1MB | chemical/x-gaussian-log | IRC log file |
| ketal-acid-reactant-577.134230.log | 1MB | chemical/x-gaussian-log | Reactant log file |
| ketal-acid-TS2-577.111963.log | 993KB | chemical/x-gaussian-log | TS, new H-bond isomer |
| TS3-acid-577.139835.log | 845KB | chemical/x-gaussian-log | Gaussian log, TS3, IRC |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/8071 | Dimethyl ketal hydrolysis catalysed by hydroxide and hydronium ions |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -577.108358 |
| inchi | InChI=1S/C4H8O.CH4O.3H2O.H/c1-4(2)5-3;1-2;;;;/h1H2,2-3H3;2H,1H3;3*1H2; |
| inchikey | DRJZFWNGPVQNKU-UHFFFAOYSA-N |