Rappe Rearrangement. TS8, G = -2804.748221, ΔG = 21.8, ΔΔG = 1.8
DOI: 10.14469/hpc/11223 Metadata
Created: 2022-09-26 12:07
Last modified: 2025-05-14 09:09
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Rappe-cyclopropanone-opening-6.gjf | 887 | chemical/x-gaussian-input | Gaussian input file |
| Rappe-cyclopropanone-opening-6.log | 255KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 3MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 1KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/11224 | 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. TS8 pathways |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -2804.748221 |
| Gibbs_Energy | -5531.537772 |
| inchi | InChI=1S/C4H5BrO/c1-2-3(5)4(2)6/h2-3H,1H3/t2-,3+/m1/s1 |
| inchikey | KLAFEIWJRGXSIL-GBXIJSLDSA-N |