Rappe rearrangement. Tetramethyl cyclopropyl bromide solvolysis coupled to electrocyclic ring opening, IRC
DOI: 10.14469/hpc/11095 Metadata
Created: 2022-08-30 07:56
Last modified: 2025-03-12 08:26
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-47-2.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-47-2.log | 3MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint-47-2.fchk | 6MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
| cyclopropylbromide.gif | 2MB | image/gif | IRC animation |
| cyclopropylbromide_DM.svg | 105KB | image/svg+xml | IRC dipole momentresponse |
| cycloprpylbromide_tot_ener.svg | 97KB | image/svg+xml | IRC Energy response |
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 |
|---|---|
| inchi | InChI=1S/C6H11Br/c1-4-5(2)6(4,3)7/h4-5H,1-3H3/t4-,5+,6+ |
| inchikey | ULKIMNFXHLMBDB-FMCRUOTFSA-N |