Rappe Rearrangement. Cyclopropanone ring opening with displacement of Br. GS for cis G, Def2-TZVPP, G = -2804.782990
DOI: 10.14469/hpc/11232 Metadata
Created: 2022-09-26 17:35
Last modified: 2025-03-27 14:21
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-6-4.gjf | 855 | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-6-4.log | 223KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint-6.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 | -2804.782990 |
| inchi | InChI=1S/C4H5BrO/c1-2-3(5)4(2)6/h2-3H,1H3/t2-,3+/m0/s1 |
| inchikey | KLAFEIWJRGXSIL-STHAYSLISA-N |