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通过具有不同脊柱的氧化功能化接体对转元素分离的理论探索

Yang Liu^1,2, Cong-Zhi Wang², Qun-Yan Wu²

¹Radiochemistry Laboratory, School of Nuclear Science and Technology/Frontiers Science Center for Rare Isotopes, Lanzhou University, Lanzhou 730000, China.

Inorganic chemistry

|May 6, 2025

概括

研究人员探索了氧化物联体,以分离重型活性化物,如美洲 (Am) 到加利福尼亚 (Cf). Ph2BPPhen表现出优异的结合和提取,增强了转元素的分离.

科学领域:

核化学核化学核化学
材料科学材料科学材料科学
计算化学计算化学

背景情况:

转元素对工业和研究至关重要.
有效地分离重型活性化物对于它们的利用至关重要.
开发新的分离提取剂需要了解连接体和复杂性质.

研究的目的:

研究三种氧化物联体 (Ph2PyPO,Ph2BipyPO,Ph2BPPhen) 对于转质子离子 (Am3+-Cf3+) 的提取和分离能力.
分析连接体的电子性质,以确定它们与转元素的亲和力.
阐明结合特性和提取机制,以指导新提取剂的设计.

主要方法:

准相对论密度函数理论 (DFT) 的计算.
分析电子性质,梅耶尔结合顺序,以及分子中原子的量子理论 (QTAIM).
乙化物-配体相互作用的能量分解分析 (EDA).

主要成果:

与其他配体相比,Ph2BPPhen对转元素具有更强的亲和力.
乙化物-氧 (An-O) 键的强度逐渐从美洲 (Am) 增加到加利福尼亚 (Cf).
在Am-Cf系列中,An(III) 和配体之间的共价相互作用得到加强,Ph2BPPhen显示出优异的分离效应.

结论:

干骨干的修改显著影响转元素的结合和提取效率.
Ph2BPPhen是开发先进分离提取剂的有希望的候选者.
这项研究为设计有效的重型活性化物分离的配体提供了基本的见解.

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