Imine + peracetic acid, N attack zwitterion + H2O TS, t-Bu, p-NO2Ph + mCPBA CDCl3

DOI: 10.14469/hpc/1745 Metadata

Created: 2016-10-03 22:02

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 704KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 32MB 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.C7H5ClO3.H2O/c1-11(2,3)12-8-9-4-6-10(7-5-9)13(14)15;8-6-3-1-2-5(4-6)7(9)11-10;/h4-8H,1-3H3;1-4,10H;1H2/b12-8+;;
inchi InChI=1S/C11H14N2O2.C7H4ClO2.H2O.HO/c1-11(2,3)12-8-9-4-6-10(7-5-9)13(14)15;8-6-3-1-2-5(4-6)7(9)10;;/h4-8H,1-3H3;1-4H;1H2;1H/b12-8+;;;
inchikey Usage: babel [-i<input-type>] <name> [-o<output-type>] <name>
inchikey BYCREYCKMKJXLX-BPWZRWDXSA-N
inchikey BOQUAQMOKGPHEF-ORBBEKEHSA-N
inchikey Usage: babel [-i<input-type>] <name> [-o<output-type>] <name>

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