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《Food Science》 2013-17
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A Theoretical Study on the Interaction between Melamine and Acrylamide Functional Monomer in Molecularly Imprinted Polymers

LIU Jun-bo;SHI Yang;SUN Jia-ni;TANG Shan-shan;HU Yao-hui;JIN Rui-fa;College of Resources and Environment, Jilin Agricultural University;College of Food Science and Engineering, Jilin Agricultural University;College of Chemistry and Chemical Engineering, Chifeng University;  
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.
【Fund】: 吉林省科技发展计划项目(20130206099SF);; 吉林省自然科学基金项目(201215180)
【CateGory Index】: O631.3
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