The White City TS, isomer 3, acid as PT agent with passive amine

DOI: 10.14469/hpc/4586 Metadata

Created: 2018-08-02 06:47

Last modified: 2019-02-05 16:48

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 4MB 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/4598 The "White City Trio": Computed mechanistic pathways for the formation of an amide from an acid and an amine in non-polar solution (updated).

Subject Keywords

KeywordValue
inchi InChI=1S/C3H8NO.C2H3O2.CH5N.H2O/c1-3(5)4-2;1-2(3)4;1-2;/h4-5H,1-2H3;1H3;2H2,1H3;1H2
inchi InChI=1S/C6H18N2O4/c1-5(7-3)10-15-12(13-8-4)6(2)11-14-9/h7-9H,1-4H3
inchi InChI=1S/C3H8NO.C2H3O2.CH5N.H2O/c1-3(5)4-2;1-2(3)4;1-2;/h4-5H,1-2H3;1H3;2H2,1H3;1H2
inchikey JOZMIZZVXYKOLL-UHFFFAOYSA-N
inchikey QQEHGULBGANNHZ-UHFFFAOYSA-N
inchikey JOZMIZZVXYKOLL-UHFFFAOYSA-N

Edit