In this work, we studied theoretically the formation process of a molecularly imprinted polymer (MIP) for dinotefuran (DNF), testing distinct functional monomers (FM) in various solvents through density functional theory calculations. The results revealed that the best conditions for MIP synthesis were established with methacrylic acid (MAA) as FM in a 1 : 4 stoichiometry and with chloroform as the solvent. This protocol showed the most favourable stabilization energies for the pre-polymerization complexes. Furthermore, the formation of the FM/template complex is enthalpy driven and the occurrence of hydrogen bonds between the DNF and MAA plays a major role in the complex stability. To confirm the theoretical results, MIP was experimentally synthesized considering the best conditions found at the molecular level and characterized by scanning electron microscopy and thermogravimetric analysis. After that, the synthesized material was efficiently employed in microextraction by packed sorbent combined with high-performance liquid chromatography in a preliminary study of the recovery of DNF from water and artificial saliva samples.

中文翻译：

---

分子印迹聚合物对二呋喃的合理设计：理论和实验研究旨在开发一种有效的吸附剂，用于通过填充吸附剂进行微萃取

在这项工作中，我们从理论上研究了对二呋喃（DNF）分子印迹聚合物（MIP）的形成过程，通过密度泛函理论计算在各种溶剂中测试了不同的功能性单体（FM）。结果表明，以化学计量比为1：4的甲基丙烯酸（MAA）为FM并以氯仿为溶剂建立了MIP合成的最佳条件。该方案显示了预聚合配合物最有利的稳定能。此外，FM /模板复合物的形成是由焓驱动的，DNF和MAA之间氢键的出现在复合物的稳定性中起着重要作用。为了确认理论结果，考虑到在分子水平上发现的最佳条件，通过实验合成了MIP，并通过扫描电子显微镜和热重分析对其进行了表征。之后，将合成的材料有效地用于填充吸附剂与高效液相色谱法的微萃取中，用于从水和人工唾液样品中回收DNF的初步研究。