| 刘林峰,聂长明.铀酰-(6′-(1H-吡唑-1-硫代羰基)-[2,2′-联吡啶]-6-基)(5-甲氧基-1H-吡唑-1-基)甲硫酮对手性丙溴磷络合分离的理论研究[J].南华大学学报(自然科学版),2022,(3):98~105.[LIU Linfeng,NIE Changming.Theoretical Study on Complexation and Separation of Chiral Profenofos with Uranyl-(6′-(1H-pyrazole-1-carbonothioyl)-[2,2′-bipyridin]-6-yl) (5-methoxy-1H-pyrazol-1-yl) methanethione[J].Journal of University of South China(Science and Technology),2022,(3):98~105.] |
| 铀酰-(6′-(1H-吡唑-1-硫代羰基)-[2,2′-联吡啶]-6-基)(5-甲氧基-1H-吡唑-1-基)甲硫酮对手性丙溴磷络合分离的理论研究 |
| Theoretical Study on Complexation and Separation of Chiral Profenofos with Uranyl-(6′-(1H-pyrazole-1-carbonothioyl)-[2,2′-bipyridin]-6-yl) (5-methoxy-1H-pyrazol-1-yl) methanethione |
| 投稿时间：2022-02-12 |
| DOI： |
| 中文关键词: 铀酰-配体络合物 丙溴磷 对映选择性识别 密度泛函理论 手性有机磷农药 |
| 英文关键词:uranyl-ligand complexes R/S-profenofos enantiomers enantioselective recognition density functional theory chiral organophosphorus pesticides |
| 基金项目:国家自然科学基金项目(11475079);湖南省自然科学基金项目(2020JJ6049) |
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| 中文摘要: |
| 本文设计了一个新颖的配体:(6′-(1H-吡唑-1-硫代羰基)-[2,2′-联吡啶]-6-基)(5-甲氧基-1H-吡唑-1-基)甲硫酮,将这个配体与铀酰离子络合,构建了一个新的铀酰不对称受体。基于密度泛函理论系统研究了受体对客体R/S-丙溴磷对映体络合能力和配位选择性。结果表明铀酰受体在水和多种有机溶剂中对R/S-丙溴磷具有很好的分子识别能力和配位选择性,其对映选择性系数均超过90%。 |
| 英文摘要: |
| In this paper, a novel ligand (6′-(1H-pyrazole-1-carbonothioyl)-[2,2′-bipyridin]-6-yl) (5-methoxy-1H-pyrazol-1-yl) methanethione (PMMT) was designed, which was coordinated with uranyl ions to construct a new asymmetric Uranyl receptor. The enantiomeric complexation ability and coordination selectivity of the receptor to the guest R/S-profenofos were systematically studied based on density functional theory (DFT) method. The results showed that Uranyl receptor has good molecular recognition ability and complexation selectivity for R/S-profenofos in water and various organic solvents, and its enantioselectivity coefficients are all over 90%. |
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