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
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| 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
| DOI | Description |
|---|---|
| 10.14469/hpc/1743 | Ï or Ï nucleophilic reactivity of imines |
Subject Keywords
| Keyword | Value |
|---|---|
| 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. |