Dimethyl ketal hydrolysis using water, 8-ring Hemiketal intermediate, anomer! Def2-TZVPPD G = -577.401810

DOI: 10.14469/hpc/8052 Metadata

Created: 2021-04-01 06:14

Last modified: 2021-04-01 07:00

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 -577.401810
inchi InChI=1S/C4H10O2.CH4O.2H2O/c1-4(2,5)6-3;1-2;;/h5H,1-3H3;2H,1H3;2*1H2
inchi InChI=1S/C5H18O5/c1-5-3-11-9(2)12-4-10(5)15-8-14-7-13-6-5/h7-9H,3-4H2,1-2H3/t5-/m1/s1
inchi InChI=1S/C4H10O2.CH4O.2H2O/c1-4(2,5)6-3;1-2;;/h5H,1-3H3;2H,1H3;2*1H2
inchikey HRPGQUOMRAKWHM-RXMQYKEDSA-N
inchikey RMRWCQHWFMQUTD-UHFFFAOYSA-N

Edit