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 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.
Gómez-Pineda
Luis Enrique
LE
Graduate Center & Research, Technological Institute of Tijuana, P.O. 1166, Tijuana, B. C. 22500, Mexico.
Pina-Luis
Georgina Esther
GE
Cortés-Romero
Carlos Martín
CM
Palomar-Pardavé
Manuel Eduardo
ME
Rosquete-Pina
Giselle Alicia
GA
Díaz-García
Marta Elena
ME
Cuán Hernández
María de Los Angeles
Mde L
D044948:Flavonols / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D008689:Methacrylates / Q000737:chemistry*; D008958:Models, Molecular; D054802:Molecular Imprinting / Q000379:methods*; D011108:Polymers / Q000737:chemistry*; D011725:Pyridines / Q000737:chemistry*
D044948:Flavonols; D008689:Methacrylates; D011108:Polymers; D011725:Pyridines; C008384:methacrylic acid; C029351:4-vinylpyridine