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A Theoretical Study on the Interaction between Melamine and Acrylamide Functional Monomer in Molecularly Imprinted Polymers

LIU Jun-bo1，SHI Yang1，SUN Jia-ni1，TANG Shan-shan1，HU Yao-hui2，JIN Rui-fa3   

  1. 1. College of Resources and Environment, Jilin Agricultural University, Changchun 130118, China；
    2. College of Food Science and Engineering, Jilin Agricultural University, Changchun 130118, China；
    3. College of Chemistry and Chemical Engineering, Chifeng University, Chifeng 024000, China
  • Online:2013-09-15 Published:2013-09-27
  • Contact: LIU Jun-bo

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Abstract:

The quantum chemical method was applied for theoretical investigation into the interaction between melamine
(MEL) and acrylamide (AM) in molecularly imprinted polymers (MIPs). The pre-assembly system of MEL as the imprinting
molecule and AM as the functional monomer in the MIPs was simulated based on the density functional theory (DFT) at the
pbe1pbe/6-31G(d,p) level using Gaussian 09 software. Moreover, the formation of hydrogen bonds, natural bond orbital (NBO)
charge and binding energy of MEL/AM complexes in different proportions were explored, and the mechanism and extent of
interaction between MEL and AM were illustrated. Results indicate that MEL/AM complexes with ordered and complementary
structure could be formed via hydrogen bonding interactions. The lowest binding energy was observed at MEL:AM ratio = 1:6.
Furthermore, the trend of charge transfer was the biggest overall and there were 9 active sites in the formed complex. This study
may provide a theoretical foundation for improved understanding of the principle of MEL molecular imprinting.

Key words: melamine, acrylamide, molecular imprinting, hydrogen bond, computer simulation

CLC Number: