College of Resources and Environment, Jilin Agricultural University, Changchun, 130118, China.
The Key Laboratory of Straw Biology and Utilization, The Ministry of Education, College of Life, Jilin Agricultural University, Changchun, 130118, China.
J Mol Model. 2020 Mar 31;26(4):88. doi: 10.1007/s00894-020-04362-z.
In recent years, with the development of molecular imprinting technology, the imprinting sites, nature of imprinting, selection of functional monomers, cross-linking agents, solvents, and the optimization of the imprinting ratio are all the hot spots of researchers. In this work, the theoretical prediction of the self-assembly system of formaldehyde (HCHO) molecularly imprinted polymer was carried out by the B3LYP/6-31 G(d,p) method. The geometric configuration and active sites of the stable complex of HCHO and methacrylic acid (MAA) were analyzed. The selection of the imprinting ratios, cross-linking agents, and solvents was discussed. The topological properties of electron density of HCHO-MAA complex were considered by using the topological analysis method of chemical bond electron density based on valence bond theory. This study cannot only reveal the relationship between the imprinting mechanism of molecularly imprinted polymers and the molecular structure and properties of molecularly imprinted polymers but also provide valuable reference for the design and preparation of molecularly imprinted polymers.
近年来，随着分子印迹技术的发展，印迹位点、印迹本质、功能单体、交联剂、溶剂的选择以及印迹比的优化都是研究人员关注的热点。在这项工作中，通过 B3LYP/6-31 G(d,p)方法对甲醛（HCHO）分子印迹聚合物的自组装体系进行了理论预测。分析了 HCHO 与甲基丙烯酸（MAA）稳定配合物的几何构型和活性位点。讨论了印迹比、交联剂和溶剂的选择。通过基于价键理论的化学键电子密度拓扑分析方法，考虑了 HCHO-MAA 配合物的电子密度拓扑性质。这项研究不仅可以揭示分子印迹聚合物的印迹机制与分子印迹聚合物的分子结构和性质之间的关系，而且为分子印迹聚合物的设计和制备提供了有价值的参考。
