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Analysis of site selectivities on 10 for TFDO vs tBu-TFDO. Energies in kcal/mol.
| oxidant | TS | ΔH‡(solv)a | ΔH‡ | ΔE‡ | ΔEd‡(10) | ΔEd‡(TFDO) | ΔEd‡(10+TFDO) | ΔEi‡ |
|---|---|---|---|---|---|---|---|---|
| TFDO | C2 | 6.7 | 12.2 | 15.7 | 8.7 | 20.2 | 28.9 | −13.2 |
| TFDO | C3-ax | 8.8 | 12.7 | 15.9 | 8.5 | 20.1 | 28.6 | −12.7 |
| TFDO | C3-eq | 7.5 | 12.8 | 16.1 | 9.2 | 20.3 | 29.5 | −13.4 |
| tBu-TFDO | C2 | 8.3 | 14.2 | 17.8 | 9.9 | 20.8 | 30.7 | −12.9 |
| tBu-TFDO | C3-ax | 10.7 | 15.1 | 18.7 | 10.3 | 20.8 | 31.1 | −12.4 |
| tBu-TFDO | C3-eq | 9.5 | 15.0 | 18.7 | 11.1 | 20.9 | 32.1 | −13.4 |
Calculated solvent with CPCM/UAHF in acetonitrile
