Table 4.
Computeda Free Energies of Activation (ΔG‡, kcal/mol) for HAA from Ar2OH and DHA with Complexes 1−3
species | Ar2OH () | DHA () |
---|---|---|
1 | 2.6 | 7.0 |
2 (Oa) | 8.0 | 16.8 |
3 (Od) | 2.9 | 14.5 |
B3LYP-D3(BJ)/basis-I/SMD(solvent)//B3LYP-D3(BJ)/basis-I level of theory at 193.15 K for Ar2OH and at 248.15K for DHA.