Rappe, TS1, cyclopropyl ring closure, cis, Def2-TZVPP, G = -5379.163716 IRC
DOI: 10.14469/hpc/11009 Metadata
Created: 2022-08-23 20:04
Last modified: 2025-05-07 10:45
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Rappe4 2-5.gjf | 971 | chemical/x-gaussian-input | Gaussian input file |
| Rappe4 2-5.log | 3MB | chemical/x-gaussian-log | Gaussian log file |
| Rappe4.fchk | 4MB | 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. |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/10974 | IRC Computed using Def2-SVPP basis set |
| References | 10.14469/hpc/10996 | TS1 |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C4H5BrO.Br/c1-2-3(5)4(2)6;/h2-3H,1H3;/t2-,3+;/m1./s1 |
| inchikey | IMDMULBZHXFDPA-MUWMCQJSSA-N |