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Abstract: Molecularly imprinted polymers (MIPs) are the materials mimicking the function of biological receptors and offer many possibilities for the development of novel composite materials. A computational approach was used to study the influence of porogen on the stability of template-monomer complex for rational design of MIPs. The effect of porogenic solvent was computed through polarizable continuum model, followed by the comparison of the binding energies (Δ G) of the template-monomer complexes in different porogens. MIPs were prepared for Gallic acid by thermal polymerization method, using acrylamide as functional monomer and ethylene glycol dimethacrylate as crosslinker in the presence of three different porogens, to validate the results of computational approach. The MIPs were characterized by the FT-IR, SEM, Brunauer-Emmett-Teller surface area characterization techniques and swelling analysis to study the influence of porogen on the morphology of MIPs. The performance of prepared MIPs was evaluated by batch binding experiments, Langmuir-Freundlich isotherm model and selectivity experiments. MIP prepared in THF showed the highest binding capacity and selectivity with an imprinting factor of 7.74. The results of quantum chemical computational analysis were in good accordance with the experimental results
Template and target information: gallic acid
Author keywords: Molecularly imprinted polymers, acrylamide, porogen, quantum chemical computational approach, Langmuir-Freundlich model