A Comparative Study on the Structural and Vibrational Properties of Two Potential Antimicrobial and Anticancer Cyanopyridine Derivatives
Read full paper at: http://www.scirp.org/journal/PaperInformation.aspx?PaperID=52999#.VK8-6cnQrzE Author(s) María J. Márquez , María B. Márquez , Pablo G. Cataldo , Silvia A. Brandán Affiliation(s) Cátedra de Química General, Instituto de Química Inorgánica, Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de Tucumán, Tucumán, Argentina . ABSTRACT 2-Hydroxy-4,6-dimethylpyridine-3-carbonitrile and 2-chloro-4,6-dimethylpyridine-3-carbonitrile compounds have been studied from a theoretical point of view in order to know their structural and vibrational properties in gas and aqueous solution phases by means of Density Functional Theory (DFT) calculations. The stable structures in both media were optimized by using the hybrid B3LYP/6-31G* method and the solvent effects in aqueous solution were studied by using the integral equation formalism of the polarizable continuum model (IEFPCM) employing the selfconsi...