Rappe Rearrangement. cyclopropanone ring opening with displacement of Br. cis, Def2-SVPP, G = -2804.158983
DOI: 10.14469/hpc/11220 Metadata
Created: 2022-09-26 11:18
Last modified: 2025-03-27 14:20
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Rappe-cyclopropanone-opening.gjf | 902 | chemical/x-gaussian-input | Gaussian input file |
| Rappe-cyclopropanone-opening.log | 345KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 667KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 1KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/11224 | 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. TS8 pathways |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -2804.158983 |
| inchi | InChI=1S/C4H5BrO/c1-2-4(5)3-6/h2,4H,1H3/t4-/m0/s1 |
| inchikey | PSISTWHWWXCESN-BYPYZUCNSA-N |