TITLE:
A Comparative Study on the Structural and Vibrational Properties of Two Potential Antimicrobial and Anticancer Cyanopyridine Derivatives
AUTHORS:
María J. Márquez, María B. Márquez, Pablo G. Cataldo, Silvia A. Brandán
KEYWORDS:
Cyanopyridine, Vibrational Spectra, Molecular Structure, Force Field, DFT Calculations
JOURNAL NAME:
Open Journal of Synthesis Theory and Applications,
Vol.4 No.1,
January
8,
2015
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 selfconsistent
reaction field (SCRF) method. Detailed vibrational analyses for both compounds in the
two phases were performed combining the DFT calculations with Pulay’s Scaled Quantum Mechanics
Force Field (SQMFF) methodology. The different interactions for both compounds were
analyzed by means of the bond orders, atomic charges, solvation energies, dipole moments, molecular
electrostatic potentials and force constants parameters. The nature of the interactions was
studied by using different descriptors.