Abstract: In this work, we studied theoretically the formation process of molecular imprinted polymer (MIP) for the dinotefuran (DNF) testing distinct functional monomers (FM) in various solvents through density functional theory (DFT) calculations. The results pointed out that the best conditions for MIP synthesis are established with methacrylic acid (MAA) as FM in 1:4 stoichiometry and with chloroform as solvent. This protocol has shown the more favorable stabilization energies for the pre-polymerization complexes. Furthermore, the formation of FM/template complex is enthalpy driven and the occurrence of hydrogen bonds between the DNF and the MAA play a major role to the complex stability. To confirm the theoretical results, MIP was experimentally synthesized taking to account the best conditions found in molecular level and characterized by scanning electron microscopy and thermogravimetric analysis. After, the synthetized material was efficiently employed in microextraction by packed sorbent combined with high performance liquid chromatography in a preliminary study of recovery of DNF from water and artificial saliva samples