Thermodynamic and Global Reactivity Parameter Indices for Catechol Based Dipodal Complex with Trivalent Heavy Metal Ions

Heavy metal ions are of major concern due to their potential toxicity to humans and environment. Schiff base biomimetic ligands have shown immense potential to mitigate the heavy metal ions toxicity. In present study, the thermodynamic and stability parameters for catechol based Schiff base ligand MEC–trivalent metal ions (Al3+, Cr3+ and Fe3+) complexes (where MEC = N1,N3-bis(2-(((Z)-2,3-dihydroxybenzylidene)amino)ethyl)malonamide) were investigated using DFT and TD-DFT approaches. Further, in order to propose the involvement of these metal-ligand complexes in various applications, the conceptual density functional theory analysis were also conducted.