| FAIR Data table.a Computed relative reaction free energies of Obtusallene derived oxonium and chloronium cations | ||||
|---|---|---|---|---|
| Epoxide ring opening/oxonium cation formation | ||||
| Ring opening the epoxide | Reactant: 0.0 , bj96b Product: -17.5 , bj83 | TS 13: 1.5 , bjmx | TS 12: 0.9 , bkr9 | |
| Oxonium ion pair | ||||
| C-O NBO | 6: View | 9: View | 12: View | |
| Nucleophilic attack on oxonium cation | ||||
| Nucleophile | 6 | 9 | 12 | |
| MeOH | 18.9 bfd2 | 20.2 , bjqc 29.0 bfcs | 18.2, bfcr 2.0 , bj99 (product) | |
| MeOH + MeOH as solvent | - | -3999.089843, bjnj | -3999.102153, bjmw | |
| Br(-) | -6342.107970 bfcj | -6342.108651, bfck | -6342.113137, bfcm | |
| MeO(-) | -3882.917489 bfcn | -3882.921540, bfcp | -3882.933723, bfcq | |
| Nucleophilic attack on chloronium cation | ||||
| MeOH | 0.0 (-4267.782754), bj8z | +1.1 (-4267.780946), bj95 | +1.6 (-4267.780258), bj82 | |
| Nucleophilic attack on oxonium cation/BF4 anion ion-pair | ||||
| Nucleophile | 6 | 9 | 12 | |
| MeOH | -4308.100510 (24.5D), bksg | -4308.100075, bj97 (15.0D) | -4308.099699, bj98 (26.5) | |
| aClick on any energy to load a 3D-coordinate for a ωB97XD/Def2-TZVPPD/SCRF=methanol model. bRDM (Research data management) DOI, resolved as e.g. https://doi.org/bj96 | ||||
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