Theoretical unraveling the complexation and separation of uranyl–ligand complexes towards chiral R/S-profenofos

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成果类型：

期刊论文

作者：

Liu, Linfeng;Lu, Yao;Liao, Lifu;Xiao, Xilin;Nie, Changming

通讯作者：

Nie, CM

作者机构：

[Liu, Linfeng; Lu, Yao; Xiao, Xilin; Liao, Lifu; Nie, Changming] Univ South China, Sch Chem & Chem Engn, Hengyang, Peoples R China.

[Liu, Linfeng; Lu, Yao; Nie, CM; Xiao, Xilin; Liao, Lifu; Nie, Changming] Key Lab Hunan Prov Design & Applicat Nat Actinide, Hengyang 421001, Peoples R China.

通讯机构：

[Nie, CM ] K

Key Lab Hunan Prov Design & Applicat Nat Actinide, Hengyang 421001, Peoples R China.

语种：

英文

关键词：

chiral organophosphorus pesticide;density functional theory (DFT);R/S-profenofos;separation factor;uranyl–ligand complexes

期刊：

Applied Organometallic Chemistry

ISSN：

0268-2605

年：

2022

卷：

期：

页码：

e6686-

DOI：

10.1002/aoc.6686

基金类别：

This work was supported by the National Natural Science Foundation of China (No. 11475079) and the Hunan Provincial Natural Science Foundation of China (No. 2020JJ6049). The computational work was supported by the High‐Performance Computation Center (HPCC) of University of South China.

机构署名：

本校为第一机构

院系归属：

化学化工学院

摘要：

The identification and separation of chiral pesticides R/S-profenofos are of great significance due to different biological toxicity of chiral isomers. In the study, we designed two novel ligands: (2,2′:6′,2″-terpyridin)-6-yl(5-methoxy-1H-pyrazol-1-yl) methanethione (TMMT) and (2,2′:6′,2″-terpyridin)-6-yl(5-methoxy-1H-pyrazol-1-yl) methanone (TMMO), and taking them as ligands coordinated with uranyl, two novel complexes [Uranyl-TMMT]2+ and [Uranyl-TMMO]2+ as receptors were successfully constructed. The complexation and enantioselectivity ...

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Theoretical unraveling the complexation and separation of uranyl–ligand complexes towards chiral R/S-profenofos

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