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Authors: Gómez-Pineda LE, Quiroa-Montalván CM
Article Title: A Computational Approach to Studying Ciprofloxacin and Methacrylic Acid in Pre-polymerization Phase.
Publication date: 2016
Journal: Revista Mexicana de Ingeniería Química
Volume: 15
Issue: (2)
Page numbers: 667-674.
Alternative URL: https://www.researchgate.net/profile/Luis_Gomez-Pineda/publication/307882792_A_COMPUTATIONAL_APPROACH_TO_STUDYING_CIPROFLOXACIN_AND_METHACRYLIC_ACID_IN_PRE-POLYMERIZATION_PHASE/links/57d03fab08ae6399a389d5b1.pdf
Abstract: Density-functional theory calculations at the WB97XD/6-311++G* * level of theory are presented to characterize the hydrogen-bonding interactions between ciprofloxacin and methacrylic acid during the pre-polymerization stage in molecular imprinting. Ciprofloxacin is an antibiotic characterized by multiple selective sites that can interact with an acid monomer. The reactivity was analyzed using natural bond orbital charges. The nucleophilic and electrophilic centers become more negative and more positive, respectively, after complex formation. A combination of geometrical parameters, atomic charges analysis and theoretical IR spectra are used to predict the hydrogen bond strength. The counterpoise method for the mitigation of basis set superposition error was used. By means of these results, it is possible to better understand these H-bonding interactions between the ciprofloxacin molecule, acting as template, and the methacrylic acid.
Template and target information: ciprofloxacin
Author keywords: Ciprofloxacin, methacrylic acid, hydrogen bond strength, atomic charges, molecular imprinting, WB97XD functional
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