Alternatively for mipdatabase quick searches go here

Custom Search

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.
Template and target information: melamine
Author keywords: Melamine, acrylamide, molecular imprinting, hydrogen bond, computer simulation