In the present work we investigate, through DFT calculations, the mechanism of formation of a molecular imprinted polymer for the acetamiprid (ACT) insecticide, using four different functional monomers, four molar ratios attempts, and considering eight distinct solvents. As the main result we obtain the following theoretical protocol for the MIP synthesis: methacrylic acid (MMA) as functional monomer, 1:4 M ratio, i.e., one ACT to four MMAs, and chloroform as solvent. This DFT calculated condition shows more favorable energies for the formed complexes. We consider this work quite relevant since it can be used by experimentalists in order to reach an efficient MIP synthesis for ACT, avoiding wasted time and laboratory resources. Graphical abstract Best MIP Synthesis Protocol for Acetamiprid.
Keywords: Acetamiprid; DFT; Molecularly imprinted polymer; Theoretical calculations.