Computer-aided design of molecularly imprinted polymers for recognition of atrazine

Abstract Density functional theory (DFT) method was performed to preliminarily select monomers and solvents for the preparation of atrazine molecularly imprinted polymers (MIPs). The probabilities of forming non-covalently bonded complexation between the template and five commonly used monomers were evaluated by electronic interaction energy. These monomers involved acrylic acid, methacrylic acid, 2-(trifluoromethyl) acrylic acid, acrylamide and 4-vinylpyridine. The most stable conformations of atrazine-monomer complex were selected and the electronic interaction energies of each interaction site were analyzed. Solvent effect was studied using the Polarizable Continuum Model (PCM) for the following five solvents: acetonitrile, dichloromethane, methanol, tetrahydrofuran and toluene. Thermodynamics analysis implied that less polar medium and lower temperature is favourable for pre-polymerization process. A method was provided to properly choose function monomer or co-monomers, solvents and pre-polymerization conditions in the preparation process of MIPs, which will be useful to the synthesis of MIPs for detecting atrazine.