双琥珀酰胺配体选择性分离 Am(III)/Eu(III) 的理论研究

IF 1.5 3区 化学 Q3 CHEMISTRY, ANALYTICAL Journal of Radioanalytical and Nuclear Chemistry Pub Date : 2024-08-29 DOI:10.1007/s10967-024-09714-0
Peng Ren, Chen-Peng Guan, Hao-Liang Chen, Pin-Wen Huang, Hua-Wu Pei, Ming Qi
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引用次数: 0

摘要

利用密度泛函理论探讨了使用四种双琥珀酰胺配体(THE-BisSCA,L1;THDM-BisSCA,L2;THDPh-BisSCA,L3;THDi-P-BisSCA,L4)从高放射性液体废物中选择性分离 Am(III) 而非 Eu(III)的问题。氮附近带有苯基的配体(尤其是 L3)显示出最高的 Eu(III)亲和力。苯环的 π 键轨道可能与长对 N-2p 轨道共轭,这种特殊的 p-π 共轭效应可导致电荷从苯环转移到 L3 配体上的供体 N 原子上,因此与其他配合物相比,L3 配体形成的配合物能量更低,结构更稳定。热力学分析证实了 L3 对 Eu(III)的偏好,为利用这些配体高效分离 Am(III)和 Eu(III)提供了宝贵的指导。
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Theoretical investigation the selective separation of Am(III)/Eu(III) by bis-succinamides ligands

The selective separation of Am(III) over Eu(III) from high-level radioactive liquid waste using four bis-succinamide ligands (THE-BisSCA, L1; THDM-BisSCA, L2; THDPh-BisSCA, L3; THDi−P-BisSCA, L4) was explored with density functional theory. Ligands with phenyl groups near the nitrogen, particularly L3, showed the highest Eu(III) affinity. The π bonds orbitals of the benzene ring may conjugate with the long pair N-2p orbital, and this special p-π conjugation effect can lead to charge transfer from benzene ring to the donor N atoms on L3 ligand, resulting a lower energy and more stable structure of the complex formed with the L3 ligand compared to other complexes. Thermodynamic analysis corroborates L3 has Eu(III) preference, offering valuable guidance for efficient Am(III) and Eu(III) separation with these ligands.

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来源期刊
CiteScore
2.80
自引率
18.80%
发文量
504
审稿时长
2.2 months
期刊介绍: An international periodical publishing original papers, letters, review papers and short communications on nuclear chemistry. The subjects covered include: Nuclear chemistry, Radiochemistry, Radiation chemistry, Radiobiological chemistry, Environmental radiochemistry, Production and control of radioisotopes and labelled compounds, Nuclear power plant chemistry, Nuclear fuel chemistry, Radioanalytical chemistry, Radiation detection and measurement, Nuclear instrumentation and automation, etc.
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