Imine + peracetic acid, pi attack zwitterion + H2O TS IRC, oxaziridine product
DOI: 10.14469/hpc/1691 Metadata
Created: 2016-09-27 12:46
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 | 1KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 388KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 3MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 2KB | chemical/x-cml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/1704 | Ï or Ï nucleophilic reactivity of imines? A mechanistic twist emerges. |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C2H4O2.CH3NO.H2O/c1-2(3)4;1-2-3-1;/h1H3,(H,3,4);2H,1H2;1H2 |
| inchikey | Usage: babel [-i<input-type>] <name> [-o<output-type>] <name> |
| inchikey | QIYKRLFOKTVDNY-UHFFFAOYSA-N |
| inchikey | Usage: babel [-i<input-type>] <name> [-o<output-type>] <name> |
| inchikey | QIYKRLFOKTVDNY-UHFFFAOYSA-N |