A Comparative Study on the Structural and Vibrational Properties of Two Potential Antimicrobial and Anticancer Cyanopyridine Derivatives

• 作者: María B. Márquez María J. Márquez Pablo G. Cataldo Silvia A. Brandán
• 来源期刊: 合成理论与应用(英文)
• 学科: 化学
• 关键词: Cyanopyridine VIBRATIONAL SPECTRA Molecular Structure Force Field DFT CALCULATIONS
• 年，卷（期）: 2015,（1）
• 页码范围: 1-19
• 页数: 19页
• 分类号: O6

摘要

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.