Rappe, TS1, CF3, cyclopropyl ring closure, trans, G = -5676.947737 DG = 7.3
DOI: 10.14469/hpc/11093 Metadata
Created: 2022-08-29 11:23
Last modified: 2022-09-19 10:51
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Rappe4-10-2.gjf | 947 | chemical/x-gaussian-input | Gaussian input file |
| Rappe4-10-2.log | 411KB | chemical/x-gaussian-log | Gaussian log file |
| Rappe4-10.fchk | 5MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 1KB | 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 | -5676.947737 |
| inchi | InChI=1S/C4H2BrF3O.Br/c5-2-3(9)1-4(6,7)8;/h1-2H; |
| inchikey | CFGBRNQUKZOTSU-UHFFFAOYSA-N |