Theoretical Study of Energy Characteristics of Artificial Receptor on Melamine in Pre-Polymerization Phase

Authors K.M. Muzyka

Kharkiv National University of Radioelectronics, 14, Lenin Ave, 61166 Kharkiv, Ukraine

Issue Volume 7, Year 2015, Number 1
Dates Received 04 July 2014; revised manuscript received 06 October 2014; published online 25 March 2015
Citation K.M. Muzyka, J. Nano- Electron. Phys. 7 No 1, 01017 (2015)
PACS Number(s) 03.65.Ta, 02.70. – c
Keywords Thermodynamic (6) , Molecular imprinted polymers, Artificial receptors, Pre-polymerization complex, Density functional theory (5) , Melamine.
Annotation In terms of the thermodynamics of solutions (using the density functional theory (DFT) method at RwB97XD/6-31G(d) level of the theory) the influence of the environment, as well as type of functional monomers and a ratio of "template molecule (melamine) to monomer molecules" on the recognition properties of pre-polymerization complexes of "artificial receptor" against melamine has been explored. The geometries and energy characteristics of the "functional monomer-template" pre-polymerization complexes with the ratios 1:1, 2:1, 3:1 were obtained. There are acrylamido-2-methyl-1-propanesulfonic acid (AMPSA), ethylene glycol methacrylate phosphate, itaconic acid and acrylic acids were considered as functional monomers. It is shown that for all environments and there is a pattern, namely, the most energetically favorable monomer in the formation of pre-polymerization complexes with melamine is AMPSA. It is followed by itaconic and acrylic acid. In addition, the same sequence is stored at increase of the ratio between the molecules of monomers and melamine.

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