Rappe Rearrangement. Bicyclo-oxirane formation with Sn2, cis, GS for TS2/3, Def2-SVPP, (-2880.015999) G = -2880.054068
DOI: 10.14469/hpc/11189 Metadata
Created: 2022-09-21 17:52
Last modified: 2025-03-27 14:18
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Rappe3-13.gjf | 968 | chemical/x-gaussian-input | Gaussian input file |
| Rappe3-13.log | 249KB | chemical/x-gaussian-log | Gaussian log file |
| Rappe3.fchk | 825KB | 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 |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -2880.054068 |
| inchi | InChI=1S/C4H6BrO2/c1-2-3(5)4(2,6)7/h2-3,6H,1H3/t2-,3+,4+/m1/s1 |
| inchikey | KONDBXHPEZASDZ-UZBSEBFBSA-N |