Open AccessComputational simulation in Molecular Recognition and Spectroscopic Characteristics of a Probe for Zn2+, Cu2+, Hg2+, Fe3+
Author(s) -
Xiaofeng Wang,
Wenbo Lan,
Lingfeng He,
Bin Tan,
Yue Meng,
Guoqiang Lu,
Junshan He,
Manhua Li,
Aoling Chen,
Yurong Shi
Publication year - 2021
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/2010/1/012091
Subject(s) - fluorescence , metal ions in aqueous solution , chemistry , ion , analytical chemistry (journal) , molecular orbital , metal , quinoline , molecule , absorption spectroscopy , density functional theory , absorption (acoustics) , spectral line , materials science , computational chemistry , physics , organic chemistry , chromatography , quantum mechanics , astronomy , composite material
Using computer technology and density functional theory methods, the binding and recognition ability of quinoline derivative probes to Zn 2+ , Cu 2+ , Hg 2+ and Fe 3+ ions were studied. And the UV-Vis absorption and fluorescence spectra before and after the complexes formed by the probe and Zn 2+ , Cu 2+ , Hg 2+ and Fe 3+ 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 Zn 2+ , Cu 2+ , Hg 2+ and Fe 3+ . The binding energy of the probe to Fe 3+ 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.