基于合理计算设计合成的磁性和中孔分子印迹聚合物：莱克多巴胺的样品制备与分析。
Magnetic and mesoporous molecularly imprinted polymer synthesized by rational computation design: Sample preparation and analysis of ractopamine.
机构信息
Departamento de Ciências Naturais, Universidade Federal de São João del-Rei, Campus Dom Bosco, Praça Dom Helvécio 74, Fábricas, 36301-160, São João del-Rei, Minas Gerais, Brazil.
Departamento de Ciências Naturais, Universidade Federal de São João del-Rei, Campus Dom Bosco, Praça Dom Helvécio 74, Fábricas, 36301-160, São João del-Rei, Minas Gerais, Brazil.
出版信息
J Chromatogr B Analyt Technol Biomed Life Sci. 2023 Jul 1;1227:123843. doi: 10.1016/j.jchromb.2023.123843. Epub 2023 Jul 26.
Through density functional theory calculations was studied theoretically the formation process of a magnetic and mesoporous molecularly imprinted polymer for ractopamine (RAC), evaluating the molecular electrostatic potential map, functional monomers, functional monomer / template stoichiometry and crosslink agents. The results revealed that the best conditions for the synthesis were established with acrylic acid as functional monomer in a 1: 4 stoichiometry using acetonitrile as the solvent and ethylene glycol dimethacrylate as crosslink agent. It was observed that nine hydrogen bonds established between the RAC and acrylic acid play a key role on the pre-polymerization complex. In addition, three analytical methods using HPLC, UHPLC and CE instruments were optimized for rapid analysis. The adsorbent was experimentally synthesized considering the best conditions found at the molecular level and characterized by FTIR, DRX, TGA, SEM, TEM, surface analysis, and wettability. After that, the synthesized material was used in magnetic solid phase extraction combined with capillary electrophoresis in a preliminary RAC recovery study from milk samples. Finally, greenness metric with a score of 0.55 have been obtained for the sample preparation procedure using the online AGREEprep metric.
通过密度泛函理论计算，从理论上研究了磁性介孔分子印迹聚合物对莱克多巴胺（RAC）的形成过程，评估了分子静电势图、功能单体、功能单体/模板化学计量比和交联剂。结果表明，以丙烯酰胺为功能单体，在 1:4 的化学计量比下，以乙腈为溶剂，乙二醇二甲基丙烯酸酯为交联剂，合成条件最佳。结果表明，RAC 和丙烯酰胺之间建立的九个氢键在预聚合配合物中起着关键作用。此外，使用 HPLC、UHPLC 和 CE 仪器优化了三种分析方法，以进行快速分析。考虑到在分子水平上找到的最佳条件，实验合成了吸附剂，并通过 FTIR、DRX、TGA、SEM、TEM、表面分析和润湿性对其进行了表征。之后，将合成材料用于与毛细管电泳结合的磁固相萃取，对牛奶样品中的 RAC 进行初步回收研究。最后，使用在线 AGREEprep 度量标准，对使用该方法制备样品的过程进行了绿色度评估，得到了 0.55 的分数。
Zotero 插件