Structural and Antioxidant Properties of Compounds Obtained from Fe²⁺ Chelation by Juglone and Two of Its Derivatives: DFT, QTAIM, and NBO Studies

Table 2

Binding energy (), enthalpy () and free energy change () of formation of the complexes all in kJ/mol, obtained from B3LYP/6-31G(d)(Fe)U6-31+G(d,p)(E).

Molecule
1A	−1000,08	−963,77	−997,60
1B	−4332,08	−1500,67	−4319,69
1C	−6230,60	−774,45	−6218,19
2A	−8900,34	−986,77	−8897,86
2B	−11483,96	−791,41	−11471,56
2C	−15004,90	−1677,43	−14992,50
3A	−16395,51	−609,87	−16393,04
3B	−19323,20	−757,95	−19310,81
3C	−21880,49	−668,61	−21868,09