Rappe, GS, cyclopropyl ring closure, cis Na.4H2O Def2-TZVPP (G = -5847.205005) from IRC using Def2-SVPP =G = -5847.205426
DOI: 10.14469/hpc/11193 Metadata
Created: 2022-09-22 08:57
Last modified: 2024-10-20 14:27
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| xr-7-4-2.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| xr-7-4-2.log | 170KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint-60-2.fchk | 14MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | 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 | -5847.205426 |
| inchi | InChI=1S/C4H5Br2O.Na.4H2O/c1-3(6)4(7)2-5;;;;;/h2-3H,1H3;;4*1H2/t3-;;;;;/m1...../s1 |
| inchikey | OAHUYNARQMPUFZ-WUPBIDMLSA-N |