Gibbs free energy (ΔG0, 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˙ | 628.4 (196.8) | 620.6 (146.2) | 1004.3 (293.5) | 1118.0 (627.4) | 1267.4 (767.1) | 511.5 (535.6) |
| CH3OO˙ | 621.2 (206.1) | 613.5 (155.5) | 995.0 (302.8) | 995.5 (555.4) | 1144.8 (695.1) | 388.9 (463.6) |
| HO˙ | 563.0 (102.4) | 555.2 (51.8) | 936.7 (199.2) | 1496.7 (972.2) | 1646.0 (1111.9) | 890.1 (880.4) |
| ABTS˙+ | 48.1 (163.3) | 40.3 (112.7) | 421.8 (260.0) | 960.1 (441.1) | 1109.4 (580.8) | 353.5 (349.3) |
| DPPH˙ | 384.2 (127.1) | 376.4 (76.6) | 757.9 (223.9) | 629.7 (294.0) | 779.0 (433.7) | 23.1 (202.2) |
a
Values in parentheses correspond to the results obtained in water solvent.