Rappe, TS1, cyclopropyl ring closure, trans, more substituted enol,Def2-TZVPP, G = -5379.150285
DOI: 10.14469/hpc/11032 Metadata
Created: 2022-08-25 06:34
Last modified: 2022-09-19 10:49
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Rappe4-2.gjf | 938 | chemical/x-gaussian-input | Gaussian input file |
| Rappe4-2.log | 399KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.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 | -5379.150285 |
| inchi | InChI=1S/C4H5BrO.Br/c1-3(5)4(2)6;/h2H2,1H3; |
| inchikey | IYFOAHYEZJTAGL-UHFFFAOYSA-N |