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

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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.

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Acknowledgments

The Science and Technology Development Plan of Jilin Province (No.20200101018JC) and the Natural Science Fundation of Jilin Province in 2020 (Construction and application of formaldehyde molecularly imprinted QCM sensor) are gratefully acknowledged.

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Authors and Affiliations

  1. College of Resources and Environment, Jilin Agricultural University, Changchun, 130118, China

    Wensi Zhao & Junbo Liu

  2. The Key Laboratory of Straw Biology and Utilization, The Ministry of Education, College of Life, Jilin Agricultural University, Changchun, 130118, China

    Shanshan Tang

  3. College of Chemistry and Chemical Engineering, Chifeng University, Chifeng, 024000, China

    Ruifa Jin

Authors
  1. Wensi Zhao
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  2. Junbo Liu
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  3. Shanshan Tang
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  4. Ruifa Jin
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Correspondence to Junbo Liu or Shanshan Tang.

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Zhao, W., Liu, J., Tang, S. et al. Theoretical research of molecular imprinted polymers formed from formaldehyde and methacrylic acid. J Mol Model 26, 88 (2020). https://doi.org/10.1007/s00894-020-04362-z

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  • DOI: https://doi.org/10.1007/s00894-020-04362-z

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