Rappe Rearrangement. Bicyclooxirane formation, cis, final opening retro 2+2, TS4, Def2-SVPP, OH...Br H bond G = -2880.026702, IRC, reverse phase (H-bond discontinuity)
DOI: 10.14469/hpc/11183 Metadata
Created: 2022-09-20 16:49
Last modified: 2025-03-27 14:14
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-61-2.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-61-2.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint-61.fchk | 965KB | 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/10890 | The Rappe Rearrangement. IRC for TS3 component of reaction |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C4H6O2.Br/c1-2-3-4(5)6;/h2-3H,1H3,(H,5,6);/b3-2-; |
| inchikey | FYSDVBMPEGUOFA-OLGQORCHSA-N |