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

Author:

Hu Xujia1,Li Hongyuan1,Cui Hongwei1,Wu Yue1

Affiliation:

1. Kunming University of Science and Technology

Abstract

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.

Publisher

Research Square Platform LLC

Reference35 articles.

1. N. T (1975) Tittle Cancer research 35 (10).

2. J. R, F. J. F and Z. G. D (1976) Tittle Radiology 118 (3).

3. J. S. HIRSCHBOECK, M. C. F. LINDERT, J. CHASE and T. L. CALVY (1948) Tittle JAMA: The Journal of the American Medical Association 136 (2).

4. W. C. H., C. TALBERT and G. H. Z. (1948) Tittle Blood 3 (8).

5. L, O. A. H and M. S. P;R HJ;Tittle Blood,1966

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