Insights into complexation and enantioselectivity of uranyl-2-(2-hydroxy-3-methoxyphenyl)-9-(2-hydroxyphenyl)thiopyrano[3,2-h]thiochromene-4,7-dione with R/S-organophosphorus pesticides

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成果类型：

期刊论文

作者：

Yang, Rong;Xiao, Yang;Tao, Xue-bing;Ma, Ming-jie;Wu, Zhi-lin;...

通讯作者：

Nie, Chang-ming(changmingnie@usc.edu.cn)

作者机构：

[Liao, Li-fu; Yang, Rong; Ma, Ming-jie; Wu, Zhi-lin; Xiao, Xi-lin; Xiao, Yang; Nie, Chang-ming; Tao, Xue-bing] Univ South China, Sch Chem & Chem Engn, Hengyang 421001, Peoples R China.

[Liao, Li-fu; Yang, Rong; Ma, Ming-jie; Wu, Zhi-lin; Xiao, Xi-lin; Xiao, Yang; Nie, Chang-ming; Tao, Xue-bing] Univ South China, Key Lab Hunan Prov Design & Applicat Nat Actinide, Hengyang, Peoples R China.

通讯机构：

[Chang-ming Nie] S

School of Chemistry and Chemical Engineering, University of South China, Hengyang, China<&wdkj&>Key Laboratory of Hunan Province for Design and Application of Natural Actinide Complexes, University of South China, Hengyang, China

语种：

英文

关键词：

chiral organophosphorus pesticides;coordination;density functional theory (DFT);enantioselectivity recognition;Uranyl-HTTDN

期刊：

Applied Organometallic Chemistry

ISSN：

0268-2605

年：

2021

卷：

期：

页码：

e6331-

DOI：

10.1002/aoc.6331

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：

In order to explore the enantioselectivity of new uranyl receptors to chiral organophosphorus pesticides (COPs), we designed a novel ligand: 2-(2-hydroxy-3-methoxyphenyl)-9-(2-hydroxyphenyl)thiopyrano[3,2-h]thiochromene-4,7-dione (HTTDN) and constructed a new receptor of Uranyl-HTTDN by complexation of HTTDN with uranyl. The complexation and enantioselectivity of Uranyl-HTTDN to COPs of R/S-methamidophos (R/S-MAPs) and R/S-acephates (R/S-APs) were studied using density functional theory (DFT) method in this paper. The results showed that in vac...

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Insights into complexation and enantioselectivity of uranyl-2-(2-hydroxy-3-methoxyphenyl)-9-(2-hydroxyphenyl)thiopyrano[3,2-h]thiochromene-4,7-dione with R/S-organophosphorus pesticides

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