| 杨荣,聂长明.Uranyl-HTTDN与R/S-丙硫磷农药的配位及选择性[J].南华大学学报(自然科学版),2021,(4):83~90.[YANG Rong,NIE Changming.Study on Coordination and Selectivity of Uranyl-HTTDN with R/S-Prothiofos Pesticide[J].Journal of University of South China(Science and Technology),2021,(4):83~90.] |
| 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 |
| 投稿时间：2021-02-13 |
| DOI： |
| 中文关键词: Uranyl-HTTDN 丙硫磷 配位 对映选择性识别 密度泛函理论 |
| 英文关键词:Uranyl-HTTDN prothiofos coordination enantioselective recognition density functional theory |
| 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: |
| 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%。 |
| 英文摘要: |
| 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%. |
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