分子印迹聚合物
新烟碱
密度泛函理论
溶剂
聚合物
化学
三氟甲基
氯仿
计算化学
组合化学
有机化学
选择性
益达胺
催化作用
生物
烷基
杀虫剂
农学
作者
Rubenice Maria de Freitas,Clébio S. Nascimento,Camilla Fonseca Silva
标识
DOI:10.1016/j.cplett.2023.140840
摘要
The main objective of this study was to use Density Functional Theory (DFT) calculations to investigate the molecularly imprinted polymer (MIP) for nitenpyram (NIT), which is a type of neonicotinoid insecticide used in agriculture. Various functional monomers (FMs), solvents, and cross-linker agents (CLAs) were evaluated. Based on the structural, electronic, and thermodynamic data obtained at the molecular level, the optimal protocol for MIP synthesis was determined. The results indicate that the best combination of parameters includes (trifluoromethyl)-arylic acid (TFMAA) as the FM, chloroform as the solvent, and trimethacrylate (TRIM) as the CLA.
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