Dimethyl ketal hydrolysis using water, 8-ring Enol intermediate G = -576.686008

DOI: 10.14469/hpc/8039 Metadata

Created: 2021-03-30 06:53

Last modified: 2021-03-30 12:55

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
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'

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 -576.686008
inchi InChI=1S/C4H8O.CH4O.3H2O/c1-4(2)5-3;1-2;;;/h1H2,2-3H3;2H,1H3;3*1H2
inchi InChI=1S/C5H18O5/c1-6-3-4-11-7-14-9-13-5(3)16-8(2)17(16)10(12-4)15-9/h4-5,7,9-10H,1-2H3/t4-,5+/m1/s1
inchi InChI=1S/C4H8O.CH4O.3H2O/c1-4(2)5-3;1-2;;;/h1H2,2-3H3;2H,1H3;3*1H2
inchikey IBZODKVBBUPRQK-UHNVWZDZSA-N
inchikey PZEOJJMNZWQLKW-UHFFFAOYSA-N

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