TS for 2,3-epoxidation of 1,1-di-t-butyl allene
DOI: 10.14469/hpc/661 Metadata
Created: 2016-06-16 07:50
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 | 583KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 5MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 5KB | chemical/x-cml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/442 | Regioselective epoxidation of substituted bromoallenes. |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C11H20.C3H6O2/c1-8-9(10(2,3)4)11(5,6)7;1-3(2,4)5/h1H2,2-7H3;1-2H3 |
| inchi | InChI=1S/C11H20.C3H6O2/c1-8-9(10(2,3)4)11(5,6)7;1-3(2)4-5-3/h1H2,2-7H3;1-2H3 |
| inchikey | JPYCWMSPDRXDSK-UHFFFAOYSA-N |
| inchikey | KNRBSBKWKOGONR-UHFFFAOYSA-N |