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 binding with 8-hydroxyquinoline than mercury ion.
Using the B3LYP method in density functional theory (DFT), theoretical calculations and molecular simulations of vitamin B2 were carried out under the -311G (d,p) basis set, and the structure was optimized. The charge distribution, infrared spectrum, ultraviolet-visible absorption spectrum, fluorescence spectrum, frontier molecular orbital energy level and nuclear magnetic resonance spectrum of the fully optimized vitamin B2 were simulated and predicted and analyzed.
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