Imine + peracetic acid, π attack zwitterion + H2O TS IRC, addition int

DOI: 10.14469/hpc/1678 Metadata

Created: 2016-09-27 10:03

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 1KB chemical/x-gaussian-input Gaussian input file
gaussian.log 215KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 3MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 2KB chemical/x-cml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/1704 σ or π nucleophilic reactivity of imines? A mechanistic twist emerges.

Subject Keywords

KeywordValue
inchi InChI=1S/C3H7NO3.H2O/c1-3(5)7-6-2-4;/h2,4H2,1H3;1H2
inchikey XKRFAKWWZMGSBP-UHFFFAOYSA-N

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