了解与代表性f-块元素的碳基氧化物联体的复杂化行为
Aditya Ramesh Sachin1,2, Gopinadhanpillai Gopakumar1,2, Cherukuri Venkata Siva Brahmananda Rao1,2
1Indira Gandhi Centre for Atomic Research, Kalpakkam 603102, Tamil Nadu, India.
The journal of physical chemistry. A
|January 31, 2024
概括
碳甲基氧化物 (CMPO) 配方体与稀土元素和动因化物增强复合. DFT计算揭示了影响提取效率和选择性的结构和电子因素.
科学领域:
- 无机化学 无机化学
- 计算化学计算化学
- 放射化学 放射化学是指辐射化学.
背景情况:
- 碳甲基氧化物 (CMPO) 连接物是有效的f元素提取剂.
- 了解连接体复杂化行为对于优化分离过程至关重要.
研究的目的:
- 通过使用DFT,研究CMPO衍生物与Ce(III),Eu(III),Th(IV),U(VI和Am(III) 的复合.
- 阐明控制三价稀土元素提取增强的因素,以及对Th (IV) 与U (VI) 的选择性.
主要方法:
- 使用密度函数理论 (DFT) 的计算.
- 分析电子结构,轨道相互作用和分散力.
主要成果:
- 一种2-diphenylphosphinylethyl衍生物显示,由于额外的PO供体组,增强了三价稀土元素的提取.
- 轨道和分散相互作用解释了对Th (IV) 而不是U (VI) 提取的偏好.
- 在P原子上的长链替代剂通过增加的分散相互作用来增强复合能力.
结论:
- 带结构显著影响复合和提取效率.
- DFT提供了关于使用CMPO配体的f元素分离机制的宝贵见解.
- 根据电子和分散相互作用量身定制连接体设计,可以优化分离过程.
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