DFT-based computational investigation on functional monomer and solvent selection of molecularly imprinted polymers for recognition of chlorpyrifos organophosphate insecticide

Abstract

Density functional theory calculation was used to investigate the appropriate monomer and solvent for the preparation of chlopyrifos organophosphate molecularly imprinted polymers. The polymerization process of MIPs contained four essential elements, i.e. template, monomer, cross-linker and porogenic solvent. A computational chemistry was applied to optimize the polymerization system. Seven commonly used monomers, involving methacrylic acid, acrylic acid, acrolein, acrylonitrile, acrylamide, methacrylamide, and 4-vinylpyridine were studied. Stable complex interaction between chlopyrifos and monomer was chosen from the binding energies. Solvation effect was studied using the polarizable continuum model (PCM) for acetonitrile, tetrahydrofuran, toluene and dichloromethane. The appropriate monomer and solvent were selected from the results of the calculation and the most suitable solvent was chosen by the less effect on the interaction. The best pre-polymerization conditions are useful to synthesize MIPs for specific recognition of chlorpyrifos organophosphate insecticide molecule.