Abstract
Geometric and energy characteristics of the pre-polymerisation complexes "functional monomer - template" in a vacuum, water and acetonitrile are investigated with density functional theory (DFT) method at RwB97XD/6-31G(d) level of the theory. Thirteen monomers with different properties are considered as functional monomers. Melamine is used as a template. It is shown that the most energetically favorable complexes of melamine in vacuum with the functional monomers acrylamido-2-methyl-1-propanesulfonic acid (AMPSA), ethylene glycol methacrylate phosphate, itaconic acid, in water and acetonitrile – with AMPSA, itaconic and acrylic acid. The obtained results are useful in rational choice of functional monomers as the best candidate for "artificial receptor" design using technology of molecular imprinting.
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