Rappe, TS1, cyclopropyl ring closure, cis Na.4H2O Def2-SVPP G = -5845.760008 DG = 20.0
DOI: 10.14469/hpc/11013 Metadata
Created: 2022-08-24 05:59
Last modified: 2024-10-20 14:27
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Rappe4 2-2-3-6-2-7.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| Rappe4 2-2-3-6-2-7.log | 2MB | 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/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 | -5845.760008 |
| inchi | InChI=1S/C4H5BrO.Br.Na.4H2O/c1-2-4(6)3-5;;;;;;/h2-3H,1H3;;;4*1H2 |
| inchikey | QXEHIMOZLRQERQ-UHFFFAOYSA-N |