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Relative energies of aziridinium ions, transition states (TS), and (R)-β-halo amines involved in ring opening reactions of aziridinium ions with halides in a SN2 pathway (DLPNO-CCSD(T)/cc-pVTZ).
| energies (kcal/mol) |
|||
|---|---|---|---|
| X | aziridinium ion | transition state | (R)-β-halo amine |
| F | (S)-3a’ | 3a-TS | (R)-3a |
| 0.0 | 24.0 | −49.7 | |
| Cl | (S)-5a’ | 5a-TS | (R)-5a |
| 0.0 | 13.3 | −33.3 | |
| Br | (S)-6a’ | 6a-TS | (R)-6a |
| 0.0 | 12.1 | −29.0 | |
| I | (S)-7a’ | 7a-TS | (R)-7a |
| 0.0 | 11.1 | −24.9 | |
