Rappe, GS, CF3 cyclopropyl ring closure, Def2-TZVPP, cis enol G = -5676.994258
DOI: 10.14469/hpc/11092 Metadata
Created: 2022-08-29 11:11
Last modified: 2022-08-31 15:08
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Rappe-cis-3-2.gjf | 899 | chemical/x-gaussian-input | Gaussian input file |
| Rappe-cis-3-2.log | 338KB | chemical/x-gaussian-log | Gaussian log file |
| Rappe4.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 | -5676.994258 |
| inchi | InChI=1S/C4H2Br2F3O/c5-1-2(10)3(6)4(7,8)9/h1,3H/t3-/m0/s1 |
| inchikey | UGTUILCCOSANTE-VKHMYHEASA-N |