COMPUTATIONAL STRATEGY IN RATIONAL CHOICE OF FUNCTIONAL MONOMERS FOR "ARTIFICIAL RECEPTOR" SYNTHESIS ON MELAMINE
Journal Title: Сенсорна електроніка і мікросистемні технології - Year 2014, Vol 11, Issue 1
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.
Authors and Affiliations
K. M. Мuzyka
Keywords
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- EP ID EP399331
- DOI 10.18524/1815-7459.2014.1.108091
- Views 68
- Downloads 0
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