Physical calculation and molecular dynamics simulation of 8-hydroxyquinoline lead and mercury

Qiao Liu; Qianru Li; Xiaofeng Wang; Wenbo Lan; Shuting Jing

doi:10.1117/12.2686869

6 August 2023 Physical calculation and molecular dynamics simulation of 8-hydroxyquinoline lead and mercury

Qiao Liu, Qianru Li, Xiaofeng Wang, Wenbo Lan, Shuting Jing

Proceedings Volume 12781, International Conference on Optoelectronic Information and Functional Materials (OIFM 2023); 127811W (2023) https://doi.org/10.1117/12.2686869
Event: 2023 International Conference on Optoelectronic Information and Functional Materials (OIFM 2023), 2023, Guangzhou, JS, China

Abstract

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.

Citation Download Citation

Qiao Liu, Qianru Li, Xiaofeng Wang, Wenbo Lan, and Shuting Jing "Physical calculation and molecular dynamics simulation of 8-hydroxyquinoline lead and mercury", Proc. SPIE 12781, International Conference on Optoelectronic Information and Functional Materials (OIFM 2023), 127811W (6 August 2023); https://doi.org/10.1117/12.2686869

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