Dimethyl ketal hydrolysis using water, TS3, hemiacetal to ketone plus water Def2-TZVPPD, G = -577.364616

DOI: 10.14469/hpc/8051 Metadata

Created: 2021-03-31 18:06

Last modified: 2021-04-01 11:13

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 4KB chemical/x-gaussian-input Gaussian input file
gaussian.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 19MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 3KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/8043 A computational mechanism for the aqueous hydrolysis of a ketal to a ketone and alcohol.

Subject Keywords

KeywordValue
Gibbs_Energy -577.364616
inchi InChI=1S/C3H7O.2CH4O.H2O.HO/c1-3(2)4;2*1-2;;/h4H,1-2H3;2*2H,1H3;1H2;1H
inchikey KPTYQWIOJRALLT-UHFFFAOYSA-N

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