Abstract: The determination of conformational peculiarities of molecularly imprinted polymers is one of the important problems. In this connection, the aim of his article was to evaluate the electron and energetic properties of fatty acid complexes with functional monomers of polymer, which is used in molecular imprinting. The objects of the study were fatty acids: palmitic acid, oleic acid, elaidic acid, and polymer: polyamidoacid. Calculations of the complexes fatty acid - polyamidoacid have been performed using Gaussian 03 at B3LYP/6-31(d,p) level. Interaction energies, atomic charges, structural parameters have been determined as a result of modeling complexes of polymer with isolate and solvated by alcohol fatty acids. The peculiarities of the formation of bonds in prepolymerization complexes fatty acid - polyamidoacid were determined. The results were applied for explaining conformational peculiarities of the complexes in synthesis of molecularly imprinted polymer. These results showed that the complexes of polymer with solvated by alcohol fatty acids have lower interaction energies with the formation of H-bond.
Template and target information: fatty acids, palmitic acid, oleic acid, elaidic acid