Rappe, GS for TS1, cyclopropyl ring closure, Ph, Def2-TZVPP, cis enol G = -5570.870641
DOI: 10.14469/hpc/11061 Metadata
Created: 2022-08-26 10:47
Last modified: 2022-09-19 10:50
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Rappe-GS-Ph.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| Rappe-GS-Ph.log | 512KB | chemical/x-gaussian-log | Gaussian log file |
| Rappe4.fchk | 10MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | 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 | -5570.870641 |
| inchi | InChI=1S/C9H7Br2O/c10-6-8(12)9(11)7-4-2-1-3-5-7/h1-6,9H/t9-/m1/s1 |
| inchikey | KDZRHWSNRBWPKM-SECBINFHSA-N |