Rappe Rearrangement. BicycloOxirane formation, Sn2, cis, TS3, 4H2O.Na, Def2-SVPP, G = -3347.522021, DG = 37.1
DOI: 10.14469/hpc/11187 Metadata
Created: 2022-09-21 14:19
Last modified: 2025-03-27 14:15
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Rappe3-7-4-2.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| Rappe3-7-4-2.log | 394KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 2MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/11044 | The 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. TS3 and TS4 pathways |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -3347.522021 |
| inchi | InChI=1S/C4H6O2.Br.Na.4H2O/c1-3-2-4(3,5)6;;;;;;/h2-3,5H,1H3;;;4*1H2/t3-,4-;;;;;;/m1....../s1 |
| inchikey | OONPFAAKRCDHRN-ABNGRBDBSA-N |