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

Table 3

Metal-ligand and O-H bond lengths () of the complexes obtained from B3LYP/6-31G(d)(Fe)U6-31+G(d,p)(E).

	-H	-Fe	-Fe	-Fe	-Fe	-Fe	-Fe
1A	0.979	1.870	1.785	—	—	—	—
1B	0.971	1.982	1.898	2.029	2.021	2.023	2.024
1C	0.977	2.185	1.991	2.140	2.080	2.187	2.111
2A	0.993; 0.972	1.863	1.796	—	—	—	—
2B	0.991; 0.976	2.145	1.994	2.088	2.145	2.140	2.139
2C	0.977; 0.969	2.221	2.010	2.196	2.117	2.186	2.137
3A	0.997	1.963	1.854	—	—	—	—
3B	0.986	2.167	1.987	2.090	2.145	2.138	2.137
3C	0.984	2.188	1.994	2.143	2.075	2.176	2.102