Theoretical investigation on functional monomer and solvent selection for molecular imprinting of tramadol

Highlights: • First time theoretical analysis of the molecular imprinted of tramadol. • Functional monomer and solvent selection for molecular imprinted of tramadol. • DFT-based calculations were performed. The purpose of this Letter was to study for the first time the interaction process of tramadol (TRM) with distinct functional monomers (FM) in the formation of molecular imprinted polymer (MIP), using density functional theory (DFT) calculations at B3LYP/6-31G(d,p). As result we were able to establish that the best MIP synthesis conditions are obtained with acrylic acid as FM in 1:3 molar ratio and with chloroform as solvent. This condition presented the lowest stabilization energy for the pre-polymerization complexes. Besides, the intermolecular hydrogen bonds found between the template molecule and functional monomers play a primary role to the complex stability.