Density functional study on Am(III)/Eu(III) selectivity using crown ether type ligands

Fukasawa, Yuto*; Kaneko, Masashi ; Nakashima, Satoru*

Density functional theory calculations were applied to understand the selectivity between Am $^{3+}$ and Eu $^{3+}$ ions with the crown ethers type ligands. 18C6 is predicted to form the most stable complex with Eu $^{3+}$ and show the higher stability for Am $^{3+}$ over Eu $^{3+}$ , being consistent with previously reported Am $^{3+}$ /Eu $^{3+}$ selectivity. We modeled N- and S-donor complexes by using framework of 18C6 complex and analyzed the complexation Gibbs energies, indicating that 18C6 with N-donor atoms is suitable for both complexation and higher Am $^{3+}$ stability over Eu $^{3+}$ due to the stronger covalent interaction.

Language	:	English
Journal	:	Journal of Radioanalytical and Nuclear Chemistry
Volume	:	329
Number	:	1
Pages	:	p.77 - 84
Publication Year/Month	:	2021/07
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Paper URL	:	https://doi.org/10.1007/s10967-021-07685-0
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Keywords	:	密度汎関数法; Am/Eu選択性; HSAB理論; 分離変換技術
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Registration No. : AA20200526
JAEA Abstracts No. : 49000850
Paper Submission No. : 24489

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