Product of 1,3- di-tert butyl bromoallene + DMDO, 2,3-epoxidation. TZVP basis set.
DOI: 10.14469/hpc/450 Metadata
Created: 2016-05-02 13:07
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 | 358KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 6MB | 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/C11H19BrO.C3H6O/c1-10(2,3)8(12)7-9(13-7)11(4,5)6;1-3(2)4/h9H,1-6H3;1-2H3/b8-7-;/t9-;/m1./s1 |
| inchikey | CDGVWKUAFKHLQP-DDFYKSLASA-N |