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)
作者单位E-mail
刘林峰 南华大学 化学化工学院,湖南 衡阳 421001 515297516@qq.com 
聂长明 南华大学 化学化工学院,湖南 衡阳 421001  
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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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