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Results from the DFT calculations of (36) and (35) to estimate adduct formation energies and transition state barriers at the M06-2X/ def2-TZVP level (with SCRF = (IEFPCM, solvent=water)).
| compound | Adduct formation energy (kcal/mol) | Transition state energy kcal/mol |
|---|---|---|
| 36 | −49.93 | 7.34 |
| 35 | −53.52 | 7.63 |
