A computational mechanism for the aqueous hydrolysis of a ketal to a ketone and alcohol.
DOI: 10.14469/hpc/8043 Metadata
Created: 2021-03-30 12:53
Last modified: 2021-04-05 17:29
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 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/8042 | Dimethyl ketal hydrolysis using water, reactant ketal + water, G = -576.712564 |
| 10.14469/hpc/8041 | Dimethyl ketal hydrolysis using water, product ketone + methanol, G = -576.710961 |
| 10.14469/hpc/8040 | Dimethyl ketal hydrolysis using water, hemiacetal intermediate G = -576.709340 |
| 10.14469/hpc/8039 | Dimethyl ketal hydrolysis using water, 8-ring Enol intermediate G = -576.686008 |
| 10.14469/hpc/8034 | Dimethyl ketal hydrolysis using water, 8-ring Def2-SVP, G = -576.644394 IRC |
| 10.14469/hpc/8032 | Dimethyl ketal hydrolysis using water, 8-ring Def2-SVP, G = -576.644394 |
| 10.14469/hpc/8037 | Dimethyl ketal hydrolysis using water, 8-ring ketal to enol TS1, G = -576.647934 |
| 10.14469/hpc/8038 | Dimethyl ketal hydrolysis using water, 8-ring ketal to enol TS1, G = -576.647934 IRC |
| 10.14469/hpc/8049 | Dimethyl ketal hydrolysis using water, 8-ring Hemiketal intermediate, anomer! G = -576.709896 |
| 10.14469/hpc/8052 | Dimethyl ketal hydrolysis using water, 8-ring Hemiketal intermediate, anomer! Def2-TZVPPD G = -577.401810 |
| 10.14469/hpc/8053 | Dimethyl ketal hydrolysis using water, 8-ring ketal to enol TS1 Def2-TZVPPD, G = -577.351147 |
| 10.14469/hpc/8054 | Dimethyl ketal hydrolysis using water, reactant ketal + water, Def2-TZVPPD, G = -577.409801 |
| 10.14469/hpc/8051 | Dimethyl ketal hydrolysis using water, TS3, hemiacetal to ketone plus water Def2-TZVPPD, G = -577.364616 |
| 10.14469/hpc/8050 | Dimethyl ketal hydrolysis using water, 8-ring TS2, enol to hemiacetal Def2-TZVPPD G = -577.348278 |
| 10.14469/hpc/8033 | Dimethyl ketal hydrolysis using water, TS3, G = -576.676232 IRC hemiacetal to ketone plus water |
| 10.14469/hpc/8030 | Dimethyl ketal hydrolysis using water, TS3, G = -576.676232 → -576.682927 |