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Molecules 2010, 15(6), 4017-4032;

Quantum Chemical Calculations on the Interaction between Flavonol and Functional Monomers (Methacrylic Acid and 4-Vinylpyridine) in Molecularly Imprinted Polymers

Graduate Center & Research, Technological Institute of Tijuana, P.O. 1166, Tijuana, B. C. 22500, Mexico
IATC, 76802 San Juan del Río, Querétaro, Mexico
Materials Department, Metropolitan Autonomous University-Azcapotzalco, Av. San Pablo 180, Col. Reynosa Tamaulipas, 02200 México D.F., Mexico
Department of Physical and Analytical Chemistry, Faculty of Chemistry, University of Oviedo, Av. Julián Clavería 8, 33006 Oviedo, Spain
Author to whom correspondence should be addressed.
Received: 1 May 2010 / Revised: 17 May 2010 / Accepted: 2 June 2010 / Published: 2 June 2010
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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.
Keywords: DFT study; pre-polymerization complex; imprinted polymer DFT study; pre-polymerization complex; imprinted polymer

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Gómez-Pineda, L.E.; Pina-Luis, G.E.; Cortés-Romero, C.M.; Palomar-Pardavé, M.E.; Rosquete-Pina, G.A.; Díaz-García, M.E.; Hernández, M.A.C. Quantum Chemical Calculations on the Interaction between Flavonol and Functional Monomers (Methacrylic Acid and 4-Vinylpyridine) in Molecularly Imprinted Polymers. Molecules 2010, 15, 4017-4032.

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