Computational simulation in Molecular Recognition and Spectroscopic Characteristics of a Probe for Zn2+, Cu2+, Hg2+, Fe3+

Abstract

Abstract Using computer technology and density functional theory methods, the binding and recognition ability of quinoline derivative probes to Zn2+, Cu2+, Hg2+ and Fe3+ ions were studied. And the UV-Vis absorption and fluorescence spectra before and after the complexes formed by the probe and Zn2+, Cu2+, Hg2+ and Fe3+ were compared and analyzed. Finally, the energy gap of the frontier molecular orbital energy of each complex was explored and compared. The results of the study show that the probe has obvious differences in coordination recognition ability with Zn2+, Cu2+, Hg2+ and Fe3+. The binding energy of the probe to Fe3+ is much greater than that of other ions. Moreover, the complexes formed by the probe and the metal ion have significant differences in the ultraviolet-visible absorption spectrum and the fluorescence spectrum. These will provide an important reference for the probe molecule’s identification of different metal ions and the qualitative and quantitative detection and analysis of metal ions.