Theoretical research of molecular imprinted polymers formed from formaldehyde and methacrylic acid
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ORIGINAL PAPER
Theoretical research of molecular imprinted polymers formed from formaldehyde and methacrylic acid Wensi Zhao 1 & Junbo Liu 1 & Shanshan Tang 2 & Ruifa Jin 3 Received: 9 January 2020 / Accepted: 23 March 2020 # Springer-Verlag GmbH Germany, part of Springer Nature 2020
Abstract 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. Keywords Formaldehyde . Methacrylic acid . Molecularly imprinted polymer . Topological analysis of electron density
Introduction Molecular imprinting technology (MIT) also known as molecular template technique is a process of preparing a new polymer with selective recognition ability for a specific target molecule (template molecule, imprinted molecule) by combining molecular recognition and specificity. Compared with enzymes and other biological systems with highly selective substrates, molecular imprinted polymers (MIPs) synthesized Electronic supplementary material The online version of this article (https://doi.org/10.1007/s00894-020-04362-z) contains supplementary material, which is available to authorized users. * Junbo Liu [email protected] * Shanshan Tang [email protected] 1
College of Resources and Environment, Jilin Agricultural University, Changchun 130118, China
2
The Key Laboratory of Straw Biology and Utilization, The Ministry of Education, College of Life, Jilin Agricultural University, Changchun 130118, China
3
College of Chemistry and Chemical Engineering, Chifeng University, Chifeng 024000, China
by this technology not only have high selectivity, good stability, strong anti-adverse environment, mechanical strength, and super high selectivity [1] but also have advantages of simple preparation and low synthesis cost. This technique is currently widely used for chemical sensors [2–4], chromatographic separation [5], modern biomedicine [6, 7], food safety [8, 9], immunoassay [10], drug detection [11, 12], and environmental monitoring [13]. In recent years, to explore the molecular imprinting pro
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