高效氯氟氰菊酯分子印迹聚合物的计算设计

IF 1.6 4区 化学 Q4 CHEMISTRY, PHYSICAL
Vitória S. Reis, Pollyanna P. Maia, Luciana Guimarães, Clebio S. Nascimento
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引用次数: 0

摘要

本研究的主要目的是利用高水平密度泛函理论计算来优化针对合成拟除虫菊酯杀虫剂氰戊菊酯的分子印迹聚合物(MIP)的合成参数。为了获得最佳的 MIP 合成条件,对各种功能单体、溶剂和交联剂进行了系统的结构和能量分析。主要研究结果表明,对乙烯基苯甲酸是最佳的功能单体,氯仿是有效的溶剂,季戊四醇三丙烯酸酯是推荐的交联剂。我们坚信,这种合理的设计为实验人员提供了宝贵的启示,使他们能够高效合成 MIP,用于选择性提取这种广泛使用的杀虫剂,从而避免浪费实验室资源,获得高提取率。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Computational design of a molecularly imprinted polymer to cyhalothrin

Computational design of a molecularly imprinted polymer to cyhalothrin

The primary objective of this study was to utilize high-level density functional theory calculations to optimize the synthetic parameters for a molecularly imprinted polymer (MIP) targeting cyhalothrin, a synthetic pyrethroid insecticide. A systematic structural and energetic analysis was performed to investigate various functional monomers, solvents, and cross-linker agents in order to obtain the optimal MIP synthetic conditions. The main findings indicate that p-vinylbenzoic acid, is the optimal functional monomer, chloroform are effective solvents, and pentaerythritol triacrylate is the recommended cross-linking agent. We firmly believe that this rational design offers valuable insights to experimentalists seeking to efficiently synthesize a MIP for the selective extraction of this widely used insecticide, thereby avoiding wasted laboratory resources and achieving high extraction yields.

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来源期刊
Theoretical Chemistry Accounts
Theoretical Chemistry Accounts 化学-物理化学
CiteScore
3.40
自引率
0.00%
发文量
74
审稿时长
3.8 months
期刊介绍: TCA publishes papers in all fields of theoretical chemistry, computational chemistry, and modeling. Fundamental studies as well as applications are included in the scope. In many cases, theorists and computational chemists have special concerns which reach either across the vertical borders of the special disciplines in chemistry or else across the horizontal borders of structure, spectra, synthesis, and dynamics. TCA is especially interested in papers that impact upon multiple chemical disciplines.
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