Computational and experimental investigation of 4-nitrotoluene molecularly imprinted polymers

The density functional (DFT) method with the hybrid B3LYP exchange-correlation functional was proposed to study the intermolecular interactions between template and functional monomers at the prepolymerisation step. In the present work, 4-nitrotoluene (PNT) was chosen as the template. Six widely used functional monomers, methacrylic acid (MAA), acrylamide, 2-vinylpyridine, 4-vinylpyridine, methacrylamide and methyl methacrylate, were compared theoretically as the candidates for MIPs preparation. The computing result showing that MAA was a better functional monomer to prepare PNT molecularly imprinted polymers(MIPs). The attained complexes were optimised, and changes in the interaction energies, and atomic charges were used to predict the types of interactions existing in prepolymerisation complexes. Based on the conformational analysis and the calculated binding energies of PNT and MAA molecular systems, we have synthesize PNT molecularly imprinted polymers. The separation capability of this MIPs to PNT and its analog was evaluated when it worked as a HPLC column filling. The experimental results showed that the MIPs has an selective distinguish ability for PNT and its analog.