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

Table 6

Topological analysis of the metal-ligand and O-H bonds of the complexes.

	Parameter	-	-Fe	-Fe	-Fe	-Fe	-Fe	-Fe
1A		0.342	0.228	0.132	—	—	—	—
		−0.211	−0.108	0.894	—	—	—	—
		0.088	0.477	0.941	—	—	—	—
1B		0.353	0.637	0.354	0.056	0.057	0.058	0.058
		−2.123	0.541	0.061	0.436	0.454	0.440	0.446
		0.097	1.071	0.506	1.061	1.069	1.056	1.060
1C		0.327	0.048	0.075	0.054	0.062	0.049	0.058
		−1.576	0.213	0.464	0.278	0.313	0.227	0.297
		0.116	0.093	0.987	0.949	0.960	0.922	0.947
2A		0.326	0.110	0.337	—	—	—	—
		0.348
		−2.022	0.699	0.025	—	—	—	—
		−2.214
		0.088	0.963	0.503	—	—	—	—
		0.093
2B		0.310	0.052	0.076	0.060	0.053	0.053	0.053
		0.388
		−1.148	0.258	0.441	0.328	0.282	0.283	0.263
		−16.76
		0.113	0.951	0.980	0.972	0.956	0.956	0.950
		0.004
2C		0.347	0.044	0.073	0.047	0.057	0.048	0.054
		0.355
		−2.089	0.182	0.419	0.211	0.267	0.224	0.268
		−2.128
		0.099	0.918	0.981	0.925	0.946	0.926	0.946
		0.099
3A		0.300	0.084	0.110	—	—	—	—
		−1.431	0.481	0.730	—	—	—	—
		0.115	0.981	0.963	—	—	—	—
3B		0.316	0.050	0.077	0.060	0.053	0.054	0.053
		−1.511	0.239	0.451	0.328	0.239	0.286	0.284
		0.117	0.943	0.983	0.972	0.950	0.958	0.957
3C		0.320	0.047	0.323	0.078	0.194	0.050	0.059
		−1.532	0.211	−0.341	0.031	0.172	0.238	0.311
		0.117	0.934	0.453	1.214	0.436	0.929	0.956

refers to the parameters related to the O-H substituent present on L₂.