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Theoretical probing into complexation of Si-5LIO-1-Cm-3,2-HOPO with Uranyl

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Abstract

To design an effective Uranium decorporation agent for chelation therapy, it is crucial to understand coordination chemistry properties of decorporation agent and the complex. In this paper, a new containing-silicon hydroxypyridinone ligand with two different configurations Si-5LIO-1-Cm-3,2-HOPO(A) and Si-5LIO-1-Cm-3,2-HOPO(B) was designed for capturing Uranium using Carbon/Silicon exchange method and the complexation mechanisms of them with uranyl were systematically investigated by DFT calculations and wave function analysis methods. It was found that the complexes’ structures were greatly changed after "Carbon/Silicon exchange", the uranyl chelation selectivity coefficients toward Si-5LIO-1-Cm-3,2-HOPO(A)/Si-5LIO-1-Cm-3,2-HOPO(B) in different solvents were all over than 99%. The chelation ability of Si-5LIO-1-Cm-3,2-HOPO(A) to uranyl was much stronger than those of Si-5LIO-1-Cm-3,2-HOPO(B) and 5LIO-1-Cm-3,2-HOPO. The complex UO2-Si-5LIO-1-Cm-3,2-HOPO(A) with NH…O = C intramolecular hydrogen bond showed higher binding energy of the ligand with uranyl than the others. The figures that π electrons transfer from pyridine to oxygen donors to chelate with U(VI) were revealed graphically and quantitatively. This study represents a lot of valuable information of actinides coordination chemistry and provide a guidance for the design of Uranium capturing agent.

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Acknowledgements

We thank the National Natural Science Foundation of China (No.11475079), the Natural Science Foundation of Hunan Province (No. 2020JJ6049). The computational work was supported by the High-Performance Computing Cluster of University of South China. Thanks to Dr Zou of Gaussian company for sharing the experience about computational details.

Funding

National Natural Science Foundation of China, 11475079, Li-Fu Liao, Natural Science Foundation of Hunan Province, 2020JJ6049, Chang-ming Nie.

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Authors and Affiliations

  1. School of Chemistry and Chemical Engineering, University of South China, Hengyang, Hunan, 421001, People’s Republic of China

    Yao Lu, Yang **ao, Lin-Feng Liu, **-Lin **ao, Li-Fu Liao & Chang-Ming Nie

  2. Key Laboratory of Hunan Province for Design and Application of Natural Actinide Complexes, Hengyang, Hunan, 421001, People’s Republic of China

    Yao Lu, Yang **ao, Lin-Feng Liu, **-Lin **ao, Li-Fu Liao & Chang-Ming Nie

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  1. Yao Lu
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Lu, Y., **ao, Y., Liu, LF. et al. Theoretical probing into complexation of Si-5LIO-1-Cm-3,2-HOPO with Uranyl. Theor Chem Acc 141, 59 (2022). https://doi.org/10.1007/s00214-022-02916-3

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