Imine + peracetic acid, N attack zwitterion + H2O TS, t-Bu, p-NMe2Ph + mCPBA CDCl3 proton on N

DOI: 10.14469/hpc/1762 Metadata

Created: 2016-10-11 12:47

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 3KB chemical/x-gaussian-input Gaussian input file
gaussian.log 505KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 36MB 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/C13H21N2.C7H4ClO2.H2O.O/c1-13(2,3)14-10-11-6-8-12(9-7-11)15(4)5;8-6-3-1-2-5(4-6)7(9)10;;/h6-10,15H,1-5H3;1-4H;1H2;/b14-10+;;;
inchikey Try -H option for more information.
inchikey FCCOMIQLDGCPGY-DYVFDRNCSA-N
inchikey Try -H option for more information.

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