Newly Synthesized Dihydroxyphenyl-Nitroaryl Schiff Base Immobilized on Silica for Green UA-DMSPE of Toxic Metals in Marine Samples: Experimental Performance, DFT Insights, Molecular Docking, and In Silico Toxicological Evaluation.

Among the complexes, the Cu­(II) derivative shows an exceptionally small gap and therefore the strongest charge-transfer character and highest predicted reactivity. Based on the calculated Δ E values, the electronic softness (reactivity) trend can be expressed as TSL1–Cu ≫ TSL1–Pb ≈ TSL1–Hg ≈ TSL1–Cd > TSL1, in strong agreement with the metal-induced polarization patterns observed in the MEP analysis. Quantitatively, the calculated frontier orbital energies (eV) and the associated HOMO–LUMO gaps (Δ E = | E HOMO – E LUMO |) for TSL1 and its metal complexes follow a clear trend (Table ).

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