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Abstract: Enrofloxacin (ENRO) was taken as a template molecule and methacrylic acid (MAA) was taken as a functional monomer.To investigate the best imprinting ratio of ENRO and MAA,the density functional theory (DFT) of quantum chemistry was used to simulate the self-assembly system of the molecularly imprinted polymers (MIPs) formed by ENRO and MAA.The geometry optimization,the bonding situation and the binding energies of ENRO with MAA in different proportions were studied.The molecular imprinting mechanism and the interaction strength between ENRO and MAA were also discussed.The results showed that the compound of the ratio of ENRO-MAA (1:4) had the lowest binding energy and the most stable structure.In addition,the MIPs of different imprinting ratios of ENRO and MAA were prepared to study the binding capacity of the polymers.The experimental results showed that the MIPs synthesized by ENRO and MAA with the ratio of 1:4 had the best adsorption capacity.The results showed that the conclusion of experiments was consistent with the results of calculation.Quantum chemistry could be used to guide the optimization of the imprinting ratio of the MIPs.
Template and target information: Enrofloxacin, ENRO
Author keywords: Enrofloxacin, methacrylic acid, molecular imprinting, Imprinting ratio, Computational simulation, Adsorption properties