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

Table 1

Energies (Hartree) of the compounds related to their multiplicities obtained from B3LYP/6-31G(d)(Fe)U6-31+G(d,p)(E).

Spin multiplicity		Singlet	Quintet
Fe(L1)^2+	1A	−1873.21293208	−1873.12426700
Fe(L1)(OH2)4^2+	1B	−2179.23172776	−2178.98173479
Fe(L1)(CH3OH)4^2+	1C	−2336.10729027	−2336.15725602
Fe(L2)^2+	2A	−1948.45209999	−1948.33220631
Fe(L2)(OH2)4^2+	2B	−2254.13720775	−2254.18434320
FeL2(CH3OH)4^2+	2C	−2411.68291413	−2411.72799125
Fe(L3)^2+	3A	−1965.22170297	−1965.31620465
Fe(L3)(OH2)4^2+	3B	−2271.13120555	−2271.17906337
Fe(L3)(CH3OH)4^2+	3C	−2428.30591545	−2428.35653764