title: Quantum chemical calculations on the interaction between flavonol and functional monomers (methacrylic acid and 4-vinylpyridine) in molecularly imprinted polymers.
abstract: 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.
authors.affiliation: Graduate Center & Research, Technological Institute of Tijuana, P.O. 1166, Tijuana, B. C. 22500, Mexico.
authors.forename: Luis Enrique
authors.initials: LE
authors.lastname: Gómez-Pineda
authors.forename: Georgina Esther
authors.initials: GE
authors.lastname: Pina-Luis
authors.forename: Carlos Martín
authors.initials: CM
authors.lastname: Cortés-Romero
authors.forename: Manuel Eduardo
authors.initials: ME
authors.lastname: Palomar-Pardavé
authors.forename: Giselle Alicia
authors.initials: GA
authors.lastname: Rosquete-Pina
authors.forename: Marta Elena
authors.initials: ME
authors.lastname: Díaz-García
authors.forename: María de Los Angeles
authors.initials: Mde L
authors.lastname: Cuán Hernández
mesh_terms: 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*
chemical_list: D044948:Flavonols; D008689:Methacrylates; D011108:Polymers; D011725:Pyridines; C008384:methacrylic acid; C029351:4-vinylpyridine