Rappe Rearrangement. Bicyclooxirane formation, Sn2, cis, TS3, Def2-SVPP, -2880.015999 IRC
DOI: 10.14469/hpc/10890 Metadata
Created: 2022-08-16 17:01
Last modified: 2025-03-27 14:15
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Rappe3.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| Rappe3.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| Rappe3.fchk | 878KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 1KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/11044 | The 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. TS3 and TS4 pathways |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/11183 | IRC for TS4 component of reaction |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C4H6O2.Br/c1-2-3-4(2,5)6-3;/h2-3,5H,1H3;/t2-,3-,4+;/m1./s1 |
| inchikey | OAKWEFMNJHZPCR-PSRPMNHMSA-N |