Selective separation of thorium and uranyl in phases of different polarity using novel benzoxazole-based ligands: A DFT study

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成果类型：

期刊论文

作者：

Li, Ying-Fu;Kong, Xiang-He;Ma, Ming-Jie;Ren, Ai-Min;Wu, Tong-Shun;...

通讯作者：

Nie, CM;Zou, LY

作者机构：

[Li, Ying-Fu; Nie, Chang-Ming; Ma, Ming-Jie; Nie, CM; Kong, Xiang-He] Univ South China, Sch Chem & Chem Engn, Hengyang 421001, Peoples R China.

[Ren, Ai-Min; Li, Hui; Zou, Lu-Yi] Jilin Univ, Inst Theoret Chem, Coll Chem, Changchun 130023, Peoples R China.

[Wu, Tong-Shun] Jilin Normal Univ, Key Lab Funct Mat Phys & Chem, Minist Educ, Changchun 130103, Peoples R China.

[Chu, Hui-Ying] Chinese Acad Sci, Dalian Inst Chem Phys, Lab Mol Modeling & Design, State Key Lab Mol React Dynam, 457 Zhongshan Rd, Dalian 116023, Peoples R China.

通讯机构：

[Nie, CM ] U

[Zou, LY ] J

Univ South China, Sch Chem & Chem Engn, Hengyang 421001, Peoples R China.

Jilin Univ, Inst Theoret Chem, Coll Chem, Changchun 130023, Peoples R China.

语种：

英文

关键词：

Benzoxazole-based ligands;Thorium;Uranium;Density functional theory;Effective separation reaction

期刊：

Journal of Molecular Liquids

ISSN：

0167-7322

年：

2023

卷：

390

DOI：

10.1016/j.molliq.2023.123108

基金类别：

National Natural Science Foundation of China [22073035]; Scientific and Technological Development Plan of Jilin Provincial Science and Technology Department [JJKH20230511KJ]; Hunan Provincial Natural Science Foundation of China [2020JJ6049]; Scientific Research Foundation of Hunan Provincial Education Department [220SJY102]; open project of State Key Laboratory of Molecular Reaction Dynamics [SKLMRD-K202315]

机构署名：

本校为第一且通讯机构

院系归属：

化学化工学院

摘要：

The separation of thorium and uranium is an important guarantee for the fuel cycle of thorium-based molten salt reactors. Benzoxazole-based ligands have a wide range of applications and are also potential ligands for actinide separation. In this work, density functional theory (DFT) calculations were used to study the intrinsic properties of two ligands, 2,6-bis(benzo[d]oxazole-2-yl)pyridine (ligand a) and 1-(6-(4-acetylbenzo[d]oxazol-2-yl)pyridin2-yl)ethan-1-one (ligand b), revealing the structural characteristics and complexation behavior of their complexes with Th4+/UO5+. Quantum theory of ...

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Selective separation of thorium and uranyl in phases of different polarity using novel benzoxazole-based ligands: A DFT study

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