Rappe Rearrangement. Reactant 1. ωB97XD/Def2-TZVPP, G = -5379.662078
DOI: 10.14469/hpc/15070 Metadata
Created: 2025-03-24 19:19
Last modified: 2025-05-14 09:11
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| TS1-cis-IRC-1.gjf | 960 | chemical/x-gaussian-input | Gaussian input file |
| TS1-cis-IRC-1.log | 318KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.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/15063 | 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. Products and Thermochemistry of overall reaction |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -5379.662078 |
| Gibbs_Energy | -5531.518082 |
| inchi | InChI=1S/C4H6Br2O/c1-3(6)4(7)2-5/h3H,2H2,1H3/t3-/m1/s1 |
| inchikey | XVMIKRZPDSXBTP-GSVOUGTGSA-N |