Reaction enthalpies (ΔH0, kJ mol−1) at 298.15 K for the reactions (R5) and (R6) between different radicals (R˙) and the potential antioxidants (Anti) in the gas phase, calculated at the M05-2X/6-311++g(2df,2p)//M05-2X/LanL2DZ level of theorya.
| Free radical | (R5): Anti + (R˙) → (Anti˙+) + (R−) | (R6): Anti + (R˙) → (Anti˙−) + (R+) | ||||
|---|---|---|---|---|---|---|
| Ibu-phen | LC | Copper(ii) complex | Ibu-phen | LC | Copper(ii) complex | |
| HOO˙ | 632.2 (200.0) | 627.9 (149.3) | 1003.4 (296.0) | 1117.8 (632.3) | 1262.8 (767.9) | 511.9 (542.1) |
| CH3OO˙ | 623.1 (206.7) | 618.8 (156.1) | 994.3 (302.7) | 995.3 (559.2) | 1140.3 (694.8) | 389.4 (469.0) |
| HO˙ | 565.9 (104.9) | 561.7 (54.2) | 937.2 (200.9) | 1497.3 (977.8) | 1642.3 (1113.4) | 891.4 (887.6) |
| ABTS˙+ | 54.3 (168.1) | 50.1 (117.4) | 425.6 (264.1) | 959.2 (443.9) | 1104.1 (579.5) | 353.2 (353.7) |
| DPPH˙ | 389.4 (129.2) | 385.1 (78.5) | 760.6 (225.2) | 632.3 (301.4) | 777.3 (437.0) | 26.4 (211.2) |
a
Values in parentheses correspond to the results obtained in water solvent.