quantum chemical calculations on the interaction between flavonol and functional monomers (methacrylic acid and 4-vinylpyridine) in molecularly imprinted polymers量子化学计算黄酮醇之间的交互和功能单体(甲基丙烯酸和4-vinylpyridine)分子印迹聚合物.pdfVIP

Molecules 2010, 15, 4017-4032; doi:10.3390/molecule OPEN ACCESS molecules ISSN 1420-3049 /journal/molecules Article Quantum Chemical Calculations on the Interaction between Flavonol and Functional Monomers (Methacrylic Acid and 4- Vinylpyridine) in Molecularly Imprinted Polymers Luis Enrique Gómez-Pineda 1, Georgina Esther Pina-Luis 1, Carlos Martín Cortés-Romero 2, Manuel Eduardo Palomar-Pardavé 3, Giselle Alicia Rosquete-Pina 3, Marta Elena Díaz-García 4 and María de los Angeles Cuán Hernández 3,* 1 Graduate Center Research, Technological Institute of Tijuana, P.O. 1166, Tijuana, B. C. 22500, Mexico 2 IATC, 76802 San Juan del Río, Querétaro, Mexico 3 Materials Department, Metropolitan Autonomous University-Azcapotzalco, Av. San Pablo 180, Col. Reynosa Tamaulipas, 02200 México D.F., Mexico 4 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; E-Mail: acuan@correo.azc.uam.mx. Received: 1 May 2010; in revised form: 17 May 2010 / Accepted: 2 June 2010 / Published: 2 June 2010 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 s