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Synthesis, Structural Study and Spectroscopic Characterization of a Quinolin-8-Yloxy Derivative with Potential Biological Properties

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Open Journal of Synthesis Theory and Applications 2013年第1期2卷 8-32页

作者： Elida Romano María V. Castillo Jorgelina L. Pergomet juan zinczuk Silvia A. Brandán Chemistry Rosario Institute (CONICET-UNR) Faculty of Biochemistry and Pharmacists Sciences Rosario R. Argentina Faculty of Biochemistry Chemistry and Pharmacy of the National University of Tucumán Tucumán R. Argentina

We have prepared the (5-chloro-quinolin-8-yloxy) acetic acid and characterized it by using infrared, Raman and multi-dimensional nuclear magnetic resonance spectroscopies. The density functional theory (DFT) together with the 6-31G* and 6-311++G** basis sets were used to study its structure and vibrational properties. Three stable conformations of the compound were theoretically determined in gas phase and probably these conformations are present in the solid phase. The harmonic vibrational wavenumbers for the optimized geometries were calculated at the same theory levels. For a complete assignment of the observed bands in the vibrational spectra, the DFT calculations were combined with Pulay’s scaled quantum mechanical force field (SQMFF) methodology in order to fit the theoretical wavenumber values to the experimental ones. Besides, the force constants of the three conformers of (5-chloro-quinolin-8-yloxy) acetic acid were calculated and compared with those obtained by us for the 2-(quinolin-8-yloxy) acetic acid. In addition, the characteristics of the electronic delocalization of those structures were performed by using natural bond orbital (NBO), while the corresponding topological properties of electronic charge density are analysed by employing Bader’s atoms in molecules theory (AIM).

关键词： (5-Chloro-Quinolin-8-Yloxy) Acetic Acid Vibrational Spectra Molecular Structure Force Field DFT Calculations

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Structural and Vibrational Study of 2-（Quinolin-8-yloxy）-Acetic Acid based on FT-IR-Raman Spectroscopy and DFT Calculations

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Journal of Chemistry and Chemical Engineering 2011年第8期5卷 747-758页

作者： Gerardo R. Arganaraz Elida Romano juan zinczuk Silvia A. Brandan Catedra de Quimica General. Instituto de Quimica Inorganiea. Faeultad de Bioquimica Quimica y Farmacia. Universidad Nacional de Tucuman. Ayacucho 471. 4000. San Miguel de Tucuman. Tucumcin. R. Argentina Instituto de Qulmica Rosario （CONICET-UNR） Facultad de Ciencias Bioquimicas y Farmacduticas Suipacha 531 2000 Rosario Santa Fe. R. Argentina

We have prepared the 2-(quinolin-8-yloxy)-acetic acid and characterized it by infrared and Raman spectroscopies in the solid phase. The Density Functional Theory (DFT) method, together with the 6-31G* and 6-311++G** basis sets, show that three stable molecules, for the anhydrous and monohydrated compounds were theoretically determined in the gas phase, and that probably the two more stable conformations are present in the solid phase of the monohydrated compound. The harmonic vibrational wavenumbers for the optimized geometries were calculated at B3LYP/6-31G*and B3LYP/6-311++G** levels. For a complete assignment of all the observed bands in the vibrational spectra the DFT calculations were combined with Pulay’s scaled quantum mechanical force field (SQMFF) methodology in order to fit the theoretical wavenumber values to the experimental ones. The characteristics of the electronic delocalization of all structures of both forms were performed by using natural bond orbital (NBO), while the corresponding topological properties of electronic charge density are analysed by employing Bader’s atoms in molecules theory (AIM).

关键词： DFT计算拉曼光谱振动波数乙酸基喹啉氧基结构红外

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