Quantum Chemical Calculations on the Interaction between Flavonol and Functional Monomers (Methacrylic Acid and 4-Vinylpyridine) in Molecularly Imprinted Polymers
Quantum chemical calculations were performed to characterize the interaction of the flavonol molecule (FL) with methacrylic acid (MAA) and 4-vinylpyridine (4VPy) in the formation of imprinted polymers. The polarizable continuum model (PCM) was used to gain insight on the type of interaction between...
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| Format: | Article |
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MDPI AG
2010-06-01
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| Series: | Molecules |
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| Online Access: | http://www.mdpi.com/1420-3049/15/6/4017/ |
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| author | Luis Enrique Gómez-Pineda Georgina Esther Pina-Luis Carlos Martín Cortés-Romero Manuel Eduardo Palomar-Pardavé Giselle Alicia Rosquete-Pina Marta Elena Díaz-García María de los Angeles Cuán Hernández |
| author_facet | Luis Enrique Gómez-Pineda Georgina Esther Pina-Luis Carlos Martín Cortés-Romero Manuel Eduardo Palomar-Pardavé Giselle Alicia Rosquete-Pina Marta Elena Díaz-García María de los Angeles Cuán Hernández |
| author_sort | Luis Enrique Gómez-Pineda |
| collection | DOAJ |
| description | Quantum chemical calculations were performed to characterize the interaction of the flavonol molecule (FL) with methacrylic acid (MAA) and 4-vinylpyridine (4VPy) in the formation of imprinted polymers. The polarizable continuum model (PCM) was used to gain insight on the type of interaction between the reactant molecules under vacuum conditions and in the presence of different solvents. The effect of solvent on the pre-polymerization complex formation was evaluated through the stability energy, in which chloroform behaves as the best solvent for the synthesis of the imprinted polymers since it facilitates the reaction by lowering its degree of stabilization. The reactivity was analyzed in terms of the electrostatic surface potential (ESP) and Mulliken charge. By means of these results, it has been possible to determine two potential recognition sites for the interaction of the MAA monomer and one for the 4VPy in relation to the strength of interaction with FL. In this concern, the interaction of the system FL-MAA is stronger than FL-4VPy. |
| first_indexed | 2024-12-18T04:51:10Z |
| format | Article |
| id | doaj.art-5832b0a629da4a1d9e41717f71130598 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-12-18T04:51:10Z |
| publishDate | 2010-06-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-5832b0a629da4a1d9e41717f711305982022-12-21T21:20:25ZengMDPI AGMolecules1420-30492010-06-011564017403210.3390/molecules15064017Quantum Chemical Calculations on the Interaction between Flavonol and Functional Monomers (Methacrylic Acid and 4-Vinylpyridine) in Molecularly Imprinted PolymersLuis Enrique Gómez-PinedaGeorgina Esther Pina-LuisCarlos Martín Cortés-RomeroManuel Eduardo Palomar-PardavéGiselle Alicia Rosquete-PinaMarta Elena Díaz-GarcíaMaría de los Angeles Cuán HernándezQuantum chemical calculations were performed to characterize the interaction of the flavonol molecule (FL) with methacrylic acid (MAA) and 4-vinylpyridine (4VPy) in the formation of imprinted polymers. The polarizable continuum model (PCM) was used to gain insight on the type of interaction between the reactant molecules under vacuum conditions and in the presence of different solvents. The effect of solvent on the pre-polymerization complex formation was evaluated through the stability energy, in which chloroform behaves as the best solvent for the synthesis of the imprinted polymers since it facilitates the reaction by lowering its degree of stabilization. The reactivity was analyzed in terms of the electrostatic surface potential (ESP) and Mulliken charge. By means of these results, it has been possible to determine two potential recognition sites for the interaction of the MAA monomer and one for the 4VPy in relation to the strength of interaction with FL. In this concern, the interaction of the system FL-MAA is stronger than FL-4VPy.http://www.mdpi.com/1420-3049/15/6/4017/DFT studypre-polymerization compleximprinted polymer |
| spellingShingle | Luis Enrique Gómez-Pineda Georgina Esther Pina-Luis Carlos Martín Cortés-Romero Manuel Eduardo Palomar-Pardavé Giselle Alicia Rosquete-Pina Marta Elena Díaz-García María de los Angeles Cuán Hernández Quantum Chemical Calculations on the Interaction between Flavonol and Functional Monomers (Methacrylic Acid and 4-Vinylpyridine) in Molecularly Imprinted Polymers Molecules DFT study pre-polymerization complex imprinted polymer |
| title | Quantum Chemical Calculations on the Interaction between Flavonol and Functional Monomers (Methacrylic Acid and 4-Vinylpyridine) in Molecularly Imprinted Polymers |
| title_full | Quantum Chemical Calculations on the Interaction between Flavonol and Functional Monomers (Methacrylic Acid and 4-Vinylpyridine) in Molecularly Imprinted Polymers |
| title_fullStr | Quantum Chemical Calculations on the Interaction between Flavonol and Functional Monomers (Methacrylic Acid and 4-Vinylpyridine) in Molecularly Imprinted Polymers |
| title_full_unstemmed | Quantum Chemical Calculations on the Interaction between Flavonol and Functional Monomers (Methacrylic Acid and 4-Vinylpyridine) in Molecularly Imprinted Polymers |
| title_short | Quantum Chemical Calculations on the Interaction between Flavonol and Functional Monomers (Methacrylic Acid and 4-Vinylpyridine) in Molecularly Imprinted Polymers |
| title_sort | quantum chemical calculations on the interaction between flavonol and functional monomers methacrylic acid and 4 vinylpyridine in molecularly imprinted polymers |
| topic | DFT study pre-polymerization complex imprinted polymer |
| url | http://www.mdpi.com/1420-3049/15/6/4017/ |
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