Dimethyl ketal hydrolysis using water, 8-ring TS2, enol to hemiacetal Def2-TZVPPD G = -577.348278

DOI: 10.14469/hpc/8050 Metadata

Created: 2021-03-31 14:46

Last modified: 2021-04-01 11:14

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 -577.348278
inchi InChI=1S/C4H9O.CH4O.2H2O.HO/c1-4(2)5-3;1-2;;;/h1-3H3;2H,1H3;2*1H2;1H
inchi InChI=1S/C5H18O5/c1-7-4-3-11-10-15(8-13-6)12-5(4)14-9(2)16(10)14/h5-6,8,10H,3H2,1-2H3/t5-/m0/s1
inchi InChI=1S/C4H9O.CH4O.2H2O.HO/c1-4(2)5-3;1-2;;;/h1-3H3;2H,1H3;2*1H2;1H
inchikey SULCJITYPBPQJH-YFKPBYRVSA-N
inchikey DQYJSMMZUMFWKF-UHFFFAOYSA-N

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