Quantum computational simulation prediction study on the capture of heavy metals: Pb, Hg, Cr, Cd, and arsenic by Salophen

In order to study the capture of heavy metal ions by Salophen, we used the complexes formed by Salophen with five heavy metals: Pb, Hg, Cr, Cd, and As, and conducted coordination studies using the quantum computing software Gaussian 16. The results indicate that Salophen is indeed capable of capturing these five heavy metal ions and forming stable complexes. Moreover, Salophen exhibits strong binding energies with all five heavy metals, enabling effective capture of these ions. More importantly, Salophen can perform quantitative and qualitative detection of these heavy metal ions through ultraviolet-visible absorption spectroscopy. Notably, for Cr and As, detection can be carried out using both ultraviolet and visible spectroscopy.