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

作　　者：刘林峰 聂长明[1] LIU Linfeng;NIE Changming(School of Chemistry and Chemical Engineering,University of South China,Hengyang,Hunan 421001,China)

机构地区：[1]南华大学化学化工学院,湖南衡阳421001

出　　处：《南华大学学报（自然科学版）》2022年第3期98-105,共8页Journal of University of South China：Science and Technology

基　　金：国家自然科学基金项目(11475079);湖南省自然科学基金项目(2020JJ6049)。

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%。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/Sprofenofos were systematically studied based on density functional theory(DFT)method.The results showed that Uranyl receptor has good molecular recognition ability and compl-exation selectivity for R/S-profenofos in water and various organic solvents,and its enanti-oselectivity coefficients are all over 90%.

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 

分 类 号：D641.4[政治法律—政治学]