IRC for 2,3-epoxidation of 1,3-di-tert-butyl 1,2-epoxybromoallene by DMDO, TZVP basis set.
DOI: 10.14469/hpc/1060 Metadata
Created: 2016-07-23 08:55
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 | 4MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 7MB | 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/C11H19BrO2.C3H6O/c1-8(2,3)7-10(13-7)11(12,14-10)9(4,5)6;1-3(2)4/h7H,1-6H3;1-2H3/t7-,10-,11+;/m0./s1 |
inchikey | VAQSVRNLFSFLEC-VHAYCGLKSA-N |