Modeling of palmitic and oleic acids imprinted polymers based on polyamidoacid

Abstract

The determination of conformational peculiarities of molecularly imprinted polymers is one of the
important problems. In this connection, the aim of this 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