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.
Highlights
As part of our investigations on compounds of great pharmacological interest [1], in this work we have studiedHow to cite this paper: Márquez, M.J., Márquez, M.B., Cataldo, P.G. and Brandán, S.A. (2015) A Comparative Study on the Structural and Vibrational Properties of Two Potential Antimicrobial and Anticancer Cyanopyridine Derivatives
First, both structures were optimized in gas and aqueous solution phases using the hybrid B3LYP/6-31G* method and the solvent effects in aqueous solution were studied by using the self-consistent reaction field (SCRF) calculations with the IEFPCM model [20]
Comparing the calculated parameters for the two derivatives with those experimental obtained for 4-cyanopyridine [15], we observed that the experimental C≡N distance in it derivative is 1.137 Å while in the 4-cyanopyridinium dihydrogen phosphate-isonicotinonitrile-phosphoric acid derivative [16] is 1.142 Å and in 3-cyanopyridinium tetraehloroferrate(lll)-3-cyanopyridine is of 1.102 Å [17]
Summary
As part of our investigations on compounds of great pharmacological interest [1], in this work we have studied. These cyanopyridine derivatives play a very important role in the synthesis chemistry organic and, in medicine and pharmacology because these compounds present potential anticancer, antiarrhythmic, anticonvulsant, antiparkinsonian and antimicrobial activities [2]-[8]. We presented the structural and vibrational studies of the 2-hydroxy-4,6-dimethylpyridine-3-carbonitrile and 2-chloro-4,6dimethylpyridine-3-carbonitrile compounds in order to, 1) determine their theoretical and more stable structures in gas and aqueous solution phases, 2) perform complete assignments of the corresponding infrared and Raman spectra, 3) evaluate their structural properties in gas and aqueous solution phases and, 4) predict the behavior of both molecules in gas and aqueous solution phases by using diverse descriptors [18] [19]. The structural and vibrational properties of both compounds were compared and analyzed
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