Rappe, TS1, cyclopropyl ring closure, cis Na.4H2O Def2-SVPP, G = -5845.760008, IRC, reverse phase
DOI: 10.14469/hpc/11186 Metadata
Created: 2022-09-21 06:48
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 |
|---|---|---|---|
| checkpoint-60-3.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-60-3.log | 3MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint-60.fchk | 2MB | 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. |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/11180 | Complementary IRC to be joined |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C4H5BrO.Br.Na.4H2O/c1-2-4(6)3-5;;;;;;/h2-3H,1H3;;;4*1H2 |
| inchikey | QXEHIMOZLRQERQ-UHFFFAOYSA-N |