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. TS5 pathways
DOI: 10.14469/hpc/11178 Metadata
Created: 2022-09-20 13:31
Last modified: 2025-05-14 09:08
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculations
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/11172 | The Mechanism of the Rappe Rearrangement – a stereochemical investigation using Density Functional Theory. |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/11173 | Rappe, HBr elimination from gem diol, trans, Def2-SVPP, TS5, G = -2880.504027, IRC |
| 10.14469/hpc/10966 | Rappe, HBr elimination from gem diol, trans, TS5, Def2-SVPP, G = -2880.504033 |
| 10.14469/hpc/10963 | Rappe, HBr elimination from gem diol, cis, TS5, Def2-SVPP , G = -2880.500185 |
| 10.14469/hpc/11045 | Rappe, HBr elimination from gem diol, trans, Def2-TZVPP, TS5, G = -2881.201690, DG = 19.6 |
| 10.14469/hpc/10970 | Rappe, HBr elimination from gem diol, cis, TS5, Def2-SVPP, G = -2880.500185, IRC |
| 10.14469/hpc/11046 | Rappe, Species 7, GS for TS5, G= -2881.232889 |
| 10.14469/hpc/11043 | Rappe, TS5, G = -2881.196797, ΔG = 22.6 |
| 10.14469/hpc/11230 | Rappe Rearrangement. FAIR Data Table 4. Free energies for Cyclisation of dibromoenols. TS5 |