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

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 calculations

Member of collection / collaboration

DOIDescription
10.14469/hpc/177 Computation data for Henry Rzepa's blog

Members

DOIDescription
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

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