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. TS8 pathways
DOI: 10.14469/hpc/11224 Metadata
Created: 2022-09-26 12:08
Last modified: 2025-05-14 09:09
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian16 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/11225 | Rappe Rearrangement. Cyclopropanone ring opening with displacement of Br. cis, Def2-SVPP, G = -2804.158983, IRC |
| 10.14469/hpc/11219 | Rappe Rearrangement. Cyclopropanone ring opening with displacement of Br, trans, Def2-TZVPP, DCM, G = -2804.751149, DG = 20.0 |
| 10.14469/hpc/11232 | Rappe Rearrangement. Cyclopropanone ring opening with displacement of Br. GS for cis G, Def2-TZVPP, G = -2804.782990 |
| 10.14469/hpc/11221 | Rappe Rearrangement. Cyclopropanone ring opening with displacement of Br, trans, Def2-SVPP, DCM, G = -2804.161544 |
| 10.14469/hpc/11223 | Rappe Rearrangement. TS8, G = -2804.748221, ΔG = 21.8, ΔΔG = 1.8 |
| 10.14469/hpc/11226 | Rappe Rearrangement. Cyclopropanone ring opening with displacement of Br, trans, Def2-SVPP, DCM, G = -2804.161544, IRC |
| 10.14469/hpc/11220 | Rappe Rearrangement. cyclopropanone ring opening with displacement of Br. cis, Def2-SVPP, G = -2804.158983 |