Theoretical Study of Energy Characteristics of Artificial Receptor on Melamine in Pre-Polymerization Phase
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 recognit...
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| Main Author: | |
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| Format: | Article |
| Language: | English |
| Published: |
Sumy State University
2015-03-01
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| Series: | Журнал нано- та електронної фізики |
| Subjects: | |
| Online Access: | http://jnep.sumdu.edu.ua/download/numbers/2015/1/articles/jnep_2015_V7_01017.pdf |
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| Summary: | 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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| ISSN: | 2077-6772 |