Theoretical research of molecular imprinted polymers formed from formaldehyde and methacrylic acid

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.