Rappe, GS, cyclopropyl ring closure, Def2-TZVPP, cis more substituted enol, G = -5379.179113
DOI: 10.14469/hpc/11041 Metadata
Created: 2022-08-25 17:09
Last modified: 2022-08-31 15:07
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Rappe-cis-3-2-3.gjf | 899 | chemical/x-gaussian-input | Gaussian input file |
| Rappe-cis-3-2-3.log | 459KB | chemical/x-gaussian-log | Gaussian log file |
| Rappe4.fchk | 4MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 1KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/11036 | Rappe Rearrangement. The origin of cis-stereoselectivity in the conversion of 2,3-dibromo-2-methyl-cyclopropan-1-one to (Z)-but-2-enoic acid. TS1 pathway forming cyclopropanone. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -5379.179113 |
| inchi | InChI=1S/C4H5Br2O/c1-3(6)4(7)2-5/h2H2,1H3 |
| inchikey | UEVMJSZHGSFHIS-UHFFFAOYSA-N |