Uranyl-HTTDN与R/S-丙硫磷农药的配位及选择性  

Study on Coordination and Selectivity of Uranyl-HTTDN with R/S-Prothiofos Pesticide

作　　者：杨荣 聂长明[1] YANG Rong;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）》2021年第4期83-90,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：为了探讨新型铀酰受体对丙硫磷的对映选择性,设计了一种新颖的配体:2-(2-羟基-3-甲氧基苯基)-9-(2-羟基苯基)硫代吡喃并[3,2-h]硫代色烯-4,7-二酮(HTTDN),并将HTTDN与铀酰离子结合,来构建一个新的Uranyl-HTTDN受体。在本工作中,利用密度泛函理论研究了Uranyl-HTTDN对R/S-丙硫磷农药的对映选择性识别。结果表明,在真空和甲苯中,Uranyl-HTTDN可以通过与丙硫磷中的S3原子配位来有效的识别R/S-丙硫磷,选择性系数均大于90%。In order to explore the enantioselectivity of new uranyl receptor to prothiofos,a novel ligand was designed:2-(2-hydroxy-3-methoxyphenyl)-9-(2-hydroxyphenyl)thiopyrano[3,2-h]thiochromene-4,7-dione(HTTDN),and then,HTTDN was bound to the uranyl ion to construct a new receptor of Uranyl-HTTDN.In this work,density functional theory(DFT)was used to study the enantioselective recognition of Uranyl-HTTDN to R/S-prothiofos(R/S-PTFs)pesticicdes.The result showed that in vacuum and toluene,Uranyl-HTTDN could effectively recognize R/S-prothiofos by coordinating with the S3 atom of prothiofos,and the selectivity coefficients were greater than 90%.

关 键 词：Uranyl-HTTDN 丙硫磷 配位 对映选择性识别 密度泛函理论 

分 类 号：O641.4[理学—物理化学]