Rappe Rearrangement. GS for TS6, alt position for carbonyl, Def2-TZVPP, G = -5456.546058
DOI: 10.14469/hpc/11194 Metadata
Created: 2022-09-22 09:01
Last modified: 2025-03-27 14:05
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Rappe-new-9-3-3-10-2-2.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| Rappe-new-9-3-3-10-2-2.log | 867KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 7MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/11181 | 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. TS6/7 homologue. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -5456.546058 |
| inchi | InChI=1S/C6H7Br2O/c1-5(8)2-3-6(9)4-7/h2-5H,1H3/b3-2-/t5-/m1/s1 |
| inchikey | QBLWDEMODSTXHG-RLUJCOFPSA-N |