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Reference type: Journal
Authors: Fonseca MC, Nascimento CSJ, Borges KB
Article Title: Theoretical investigation on functional monomer and solvent selection for molecular imprinting of tramadol.
Publication date: 2016
Journal: Chemical Physics Letters
Volume: 645
Page numbers: 174-179.
DOI: 10.1016/j.cplett.2015.12.061
Alternative URL: https://www.researchgate.net/publication/289490625_Theoretical_Investigation_on_Functional_Monomer_and_Solvent_Selection_for_Molecular_Imprinting_of_Tramadol

Abstract: 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
Template and target information: tramadol, TRM

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