1,4 shift with 2H2O + HCl, p-Cl-Ph-N + acetyl N-N cleavage TS G=-1700.584621

DOI: 10.14469/hpc/5978 Metadata

Created: 2019-07-27 07:27

Last modified: 2019-07-29 07:35

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 2KB chemical/x-gaussian-input Gaussian input file
gaussian.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 11MB 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/5904 DFT calculations for model systems using HCl + 2H2O, Choline, Urea or guanidine as 1,4-proton transfer catalyst.

Subject Keywords

KeywordValue
Gibbs_Energy -1700.584621
inchi InChI=1S/C10H11ClN3O.Cl.2H2O/c1-7(15)10(14-12)6-13-9-4-2-8(11)3-5-9;;;/h2-5,10,13H,6H2,1H3;;2*1H2/t10-;;;/m1.../s1
inchi InChI=1S/C10H15Cl2N3O3/c1-7(16)10(14-13)6-15(9-4-2-8(11)3-5-9)21-17-22-18(19-10)20-12/h2-5,17-18H,6H2,1H3/t10-/m0/s1
inchi InChI=1S/C10H11ClN3O.Cl.2H2O/c1-7(15)10(14-12)6-13-9-4-2-8(11)3-5-9;;;/h2-5,10,13H,6H2,1H3;;2*1H2/t10-;;;/m1.../s1
inchikey ZXPFZHCATXVRRN-JTQLQIEISA-N
inchikey OBRYQJZLACVJPY-FYBBWCNBSA-N

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