Table 4 The ΔEH–L, chemical hardness (η), interaction energy and relaxation energy δ calculated for amphibactin–iron complex in + 2 and + 3 oxidation states, and amphibactin–Fe2+ with three and six hydrogen protonated complexes respectively at B3LYP/6-31 g(d,p)/LANL2DZ level.
S. no. | Complex | HOMO–LUMO gap ΔEH–L | Chemical hardness (η) | Interaction energy | Relaxation energy δ |
|---|---|---|---|---|---|
1 | Amphi–Fe3+ | 3.15 | 1.58 | − 1514.38 | 216.65 |
2 | Amphi–Fe2+ | 2.90 | 1.45 | − 773.60 | 174.68 |
3 | Amphi–Fe2+–3H | 3.86 | 1.93 | − 387.14 | 77.61 |
4 | Amphi–Fe2+–6H | 0.30 | 0.15 | − 27.05 | 55.47 |
