TS for 2,3-epoxidation of 1,3-di-tert-butyl bromoallene, QZVP basis set.
DOI: 10.14469/hpc/444 Metadata
Created: 2016-04-28 17:48
Last modified: 2019-02-05 16:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian calculation for the transition state for the epoxidation of 1,3-di-tert-butyl allene by dimethyl dioxirane, using the keywords # wb97xd/QZVP scrf=(cpcm,solvent=acetone) opt(calcfc,ts,noeigentest,cartesian) freq integral=grid=ultrafine
Files
Filename | Size | Type | Description |
---|---|---|---|
23-epoxide-QZVP-3272.875397.log | 745KB | chemical/x-gaussian-log | Gaussian log file |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/442 | Regioselective epoxidation of substituted bromoallenes. |
Associated DOIs
Current dataset ... | DOI | Description |
---|---|---|
References | 10.14469/ch/22280 | Intrinsic reaction coordinate calculation, using TZVP basis set |
Subject Keywords
Keyword | Value |
---|---|
inchi | InChI=1S/C11H19Br.C3H6O2/c1-10(2,3)8-7-9(12)11(4,5)6;1-3(2,4)5/h8H,1-6H3;1-2H3/t7-;/m1./s1 |
inchikey | BCVVJEDIZGYNHV-OGFXRTJISA-N |