Imine + peracetic acid, pi attack zwitterion + H2O TS

DOI: 10.14469/hpc/1694 Metadata

Created: 2016-09-27 12:49

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 296KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 3MB 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/1704 σ or π nucleophilic reactivity of imines? A mechanistic twist emerges.

Subject Keywords

KeywordValue
inchi InChI=1S/C2H3O2.CH4NO.H2O/c1-2(3)4;1-2-3-1;/h1H3;1-2H2;1H2
inchikey Usage: babel [-i<input-type>] <name> [-o<output-type>] <name>
inchikey LYNBCZOWMRKMOB-UHFFFAOYSA-N
inchikey Usage: babel [-i<input-type>] <name> [-o<output-type>] <name>

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