Computer-Aided design for the preparation of magnetic molecularly imprinted polymers for recognition of ethyl carbamate

Abstract In this study, computer-aided design of molecularly imprinted systems was carried out using the quantum chemistry software Gaussian. Based on density functional theory (DFT), the interaction energies of the template-monomer complexes were calculated under the B3LYP, 6-31G+(d,p) basis set, and the reaction sites and Imprinting ratio were predicted based on the electrostatic potential map and NBO charge transfer. The urethane magnetic molecularly imprinted polymers (EC-MMIPs) were successfully prepared using surface molecular imprinting technique with Fe3O4 as the magnetic carrier. The polymers were characterized by scanning electron microscopy, Fourier transform infrared, X-ray diffraction, vibrating sample magnetometry and thermogravimetric analysis. The results of isothermal adsorption and dynamic adsorption experiments showed that the EC-MMIPs had good adsorption performance, reaching the maximum adsorption amount (18.53 µg/mg) within 40 min. In competitive adsorption experiments, the speckle coefficient was 2.3. In addition, EC-MMIPs showed good adsorption efficiency even after five uses.