In order to prepare highly selective molecularly imprinted polymers for drug residue enrichment

the sulfabenzamide (SB) molecular imprinted system was computational aided-design by quantum chemical calculation

and then prepared by surface imprinting in this study. According to the results of natural bond orbit analysis

the configurations of SB and functional monomer complexes were optimized

and an input ratio of 1∶5 (molar ratio) was determined for polymerization. Electron micrographs of outputs showed that the molecularly imprinted layer covered on the surface of microspheres uniformly

infrared spectrums and thermogravimetric analysis confirmed the synthesis was successful. The mass transfer of surface imprinted polymers was fast

and the pseudo-second-order and Elovich kinetic models could fit the dynamic behavior. The adsorption isotherm curve was more consistent with Langmuir model

indicating that the adsorption sites were relatively uniform and specific. The imprinting factor is 1.92

and the separation factors of SB to florfenicol and sulfacetamide were 15.16 and 0.54

respectively. After being reused for 5 times

the adsorption amount is stable above 87%. Through computer-aided design

SB-SMIPs with excellent performance were successfully synthesized

which provided theoretical and practical reference for further revealing the recognition principle of molecularly imprinted polymer.