The binding energy of imprinted molecule with functional monomer was calculated by using the density functional theory (DFT) method.The monomer that provided the largest binding energy was then chosen for the synthesis of molecularly imprinted polymers (MIPs).An experimental study was made by using theophylline (THO) as template molecule

and methacrylic acid (MAA)

acrylamide (AA) and trifluoro-methacrylic acid (TFMAA) as functional monomer

respectively.The order of the binding energy of THO with the above monomers was TFMAA>MAA>AA.THO imprinted polymer was thus synthesized by using the above monomers respectively and cholorform as solvent and ethylene glycol dimethylacrylate (EGDMA) as crosslinker.The order of the selectivity of the imprinted polymer was consistent with the order of the magnitude of binding energy.1H NMR was used to assess the formation of H-bonding between the imprinted molecule and the monomers

respectively

giving an insight to the molecular interaction between template molecule and monomer.The results described above demonstrated that quantum chemical calculation could be used for the selection of a functional monomer for the synthesis of MIPs.