Theoretical exploring the complexation and enantioseparation of novel chiral-at-uranium complexes with R/S-O,O-dimethyl-S-[1,2-bis(ethoxycarbonyl)ethyl]thiophosphates

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成果类型：

期刊论文

作者：

Wang, Yun;Guo, Meng-zhen;Wu, Can-ran;Ouyang, Wen-jun;Kong, Xiang-he;...

通讯作者：

Nie, Chang-ming;Peng, GW

作者机构：

[Peng, Guo-wen; Guo, Meng-zhen; Xiao, Xi-lin; Wang, Yun; Kong, Xiang-he; Peng, GW; Nie, Chang-ming; Wu, Can-ran; Ouyang, Wen-jun; Nie, CM] Univ South China, Sch Chem & Chem Engn, Hengyang 421001, Peoples R China.

[Peng, Guo-wen; Guo, Meng-zhen; Xiao, Xi-lin; Wang, Yun; Kong, Xiang-he; Peng, GW; Nie, Chang-ming; Wu, Can-ran; Ouyang, Wen-jun; Nie, CM] Key Lab Hunan Prov Design & Applicat Nat Actinide, Hengyang 421001, Peoples R China.

通讯机构：

[Peng, GW ; Nie, CM] U

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

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

语种：

英文

关键词：

Chiral-at-uranium complex;R/S-O,O-dimethyl-S-[1,2-bis(ethoxycarbonyl)ethyl]thiophosphates (R/S-DBTPs);Complexation;Enantioseparation;Density functional theory (DFT)

期刊：

Journal of Radioanalytical and Nuclear Chemistry

ISSN：

0236-5731

年：

2024

页码：

1-18

DOI：

10.1007/s10967-024-09782-2

基金类别：

National Natural Science Foundation of China [42377076]; Hunan Provincial Natural Science Foundation of China [2020JJ6049]; High-performance computation center (HPCC) of University of South China

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：

It's very important to design novel uranium(VI) complexes with enantioselectivity for identification and enantioseparation of chiral pesticides. Enantiomers of O,O-dimethyl-S-[1,2-bis(ethoxycarbonyl)ethyl]thiophosphates(DBTPs) exhibit different biological toxicities. In this work, two novel chiral-at-uranium complexes (uranyl-2-(9-(1H-indazole-1-carbonyl)-1,10-phenanthrolin-2-yl)-1H-inden-1-one (Uranyl-IPIDO) and uranyl-2-(9-(1-oxo-1H-inden-2-yl)-1,10-phenanthrolin-2-yl)naphthalene-1,4-dione (Uranyl-OPND)) were designed to selectively enantioseparate R/S-DBTPs. Based on density functional theo...

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Theoretical exploring the complexation and enantioseparation of novel chiral-at-uranium complexes with R/S-O,O-dimethyl-S-[1,2-bis(ethoxycarbonyl)ethyl]thiophosphates

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