Rappe Rearrangement. Bicyclooxirane formation, trans, final opening, GS for TS4, retro 2+2, Def2-TZVPP, G = 2880.751741, TS4, G = -2880.728398, DG = 14.7
DOI: 10.14469/hpc/11048 Metadata
Created: 2022-08-26 06:55
Last modified: 2025-03-27 14:16
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Rappe3-8-3-2-3.gjf | 997 | chemical/x-gaussian-input | Gaussian input file |
| Rappe3-8-3-2-3.log | 262KB | 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/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 |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/11175 | GS for reaction, -2880.751741 |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -2880.728398 |
| inchi | InChI=1S/C4H6O2.Br/c1-3-2-4(3,5)6;/h2-3,5H,1H3;/t3-,4+;/m0./s1 |
| inchikey | DRQLWZQTXDGOIW-RFKZQXLXSA-N |