By density functional theory, the complex formed by 8-hydroxyquinoline ligand with Pb and Hg were simulated and optimized. By comparing the configuration, infrared spectrum, binding energy and UV-visible absorption spectra of 8-hydroxyquinoline-mercury and 8-hydroxyquinoline-lead, it was found that the trapping ability and binding energy of 8-hydroxyquinoline-mercury were significantly stronger than that of mercury, and lead ion was more capable of bin...
