Research Article
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 |
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