Imine + peracetic acid, N attack + H2O TS, t-Bu, p-NO2Ph

DOI: 10.14469/hpc/1728 Metadata

Created: 2016-10-02 20:26

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 3KB chemical/x-gaussian-input Gaussian input file
gaussian.log 760KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 21MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 0 chemical/x-cml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/1743 σ or π nucleophilic reactivity of imines

Subject Keywords

KeywordValue
inchi InChI=1S/C11H14N2O2.C2H3O2.H2O.HO/c1-11(2,3)12-8-9-4-6-10(7-5-9)13(14)15;1-2(3)4;;/h4-8H,1-3H3;1H3;1H2;1H/b12-8+;;;
inchikey Usage: babel [-i<input-type>] <name> [-o<output-type>] <name>
inchikey YKIMXUFEQYOBOK-ORBBEKEHSA-N
inchikey Usage: babel [-i<input-type>] <name> [-o<output-type>] <name>

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