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Experimental Determination of the Electronic Polarizability of Quinoline and Isoquinoline in Solution by Three New Strategies

机译:三种新方法实验测定溶液中喹啉和异喹啉的电子极化率

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摘要

The values of electronic polarizability of quinoline and isoquinoline in extremely diluted liquid solution are reported in this paper. These were obtained by means of three new strategies based on UV-visible-NIR spectroscopy, the Kramers-Krönig relations, high precision densitometry and high exactitude refractometry, which are called here Arakawa’s Approximation (AA), Optical Substractive Approximation (OSA) and Optical Differential Approximation (ODA). In general the static electronic polarizability values of solute molecules obtained by ODA and OSA are in excellent agreement with the reported theoretical values at the Density Functional Theory (DFT) level and the Atom monopole-dipole model, but strong discrepancies were observed with the experimental values previously reported for quinoline and isoquinoline using refractometric and electro-optic methods. These differences were interpreted and analyzed in terms of dielectric intermolecular forces, resonant and pre-resonant effects. The AA method is shown to fail in predicting the polarizability of the quinoline and isoquinoline molecules.
机译:报道了在极度稀释的液体溶液中喹啉和异喹啉的电子极化率值。这些是通过基于紫外线-可见-近红外光谱的三种新策略,Kramers-Krönig关系,高精度光密度法和高精确度折光法获得的,在这里被称为荒川近似(AA),光学次相近似(OSA)和光学微分近似(ODA)。通常,通过ODA和OSA获得的溶质分子的静态电子极化率值与在密度泛函理论(DFT)级别和Atom单极-偶极子模型上报道的理论值非常吻合,但是与实验值存在很大差异先前报道了使用折光法和电光法检测喹啉和异喹啉。从介电分子间力,共振和共振前效应来解释和分析这些差异。结果表明,AA方法无法预测喹啉和异喹啉分子的极化率。

著录项

  • 来源
    《Journal of Solution Chemistry》 |2007年第9期|1139-1155|共17页
  • 作者单位

    Lab. de Electrónica Molecular Departamento de Química La Universidad del Zulia Maracaibo Bolivarian Republic of Venezuela;

    Lab. de Electrónica Molecular Departamento de Química La Universidad del Zulia Maracaibo Bolivarian Republic of Venezuela;

    Lab. de Electrónica Molecular Departamento de Química La Universidad del Zulia Maracaibo Bolivarian Republic of Venezuela;

    Lab. de Electrónica Molecular Departamento de Química La Universidad del Zulia Maracaibo Bolivarian Republic of Venezuela;

    Lab. de Síntesis Orgánica y Diseño de Fármacos Departamento de Química La Universidad del Zulia Maracaibo Bolivarian Republic of Venezuela;

    Department of Pharmacy Central University of “Las Villas” Santa Clara 54830 Cuba;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    Quinoline; Dipole polarizability; Refractometric method; Kramers-Krönig relations;

    机译:喹啉;偶极极化率;折光法;Kramers-Krönig关系;

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