Computational Modeling and Synthesis of Molecular Imprinted Polymer for Recognition of Nitrate Ion

Molecular imprinting technology is used to synthesize receptor, have high recognition toward target molecules. Computational modeling is a useful technique to study the interaction between template and functional monomer to choose their suitable ratio during molecular imprinted polymer synthesis. The interaction energy between template and monomer was calculated using AM1 (Austin Model) semi empirical method within Restricted Hartree Fock (RHF) formalism. The results obtained from computational study shows methacrylic acid (functional monomer) has highest interaction toward isobutyl nitrate (template) with the mole ratio of 3:1. The nitrate imprinted and non-imprinted polymers were synthesized using bulk polymerization method using 2,2^'-azoisobutyrnitrile (AIBN) as initiator and ethylene glycol dimethacrylate (EGDMA) as crosslinked. The MIP and NIP were characterized using Fourier transform infrared (FTIR) spectroscopy and scanning electron microscopy (SEM). The binding capacity and kinetic adsorption were performed using UV-vis spectroscopy. The binding capacity show nitrate imprinted polymer effectively recognizes nitrate ion in aqueous solution. (author)