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首页> 外文期刊>RSC Advances >Composition-dependent association behavior in the mixture of isopropanol and trichloromethane: a volumetric, vibration spectroscopic and quantum chemical study
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Composition-dependent association behavior in the mixture of isopropanol and trichloromethane: a volumetric, vibration spectroscopic and quantum chemical study

机译：异丙醇和三氯甲烷混合物中的组成依赖性关联行为：体积，振动光谱和量子化学研究

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摘要

Herein the intermolecular associative behaviors in the binary mixture of isopropanol and trichloromethane have been studied via a combined excess volumetric, vibration spectroscopic and quantum chemical approach. The densities of the mixture studied were obtained at T = (283.15 to 323.15) K and at atmospheric pressure. From the experimental data, the excess molar volumes were obtained as a function of composition, and their corresponding fitted curves show a distinct sigmoidal feature at each temperature, which can be considered in terms of free packing effects and the presence of competition between intermolecular self-and cross-associated interactions. Meanwhile, the composition-dependent association behavior was further ascertained via vibration spectroscopic technology. In addition, the geometric structures, interaction energies, electron topology properties and Gibbs free energy changes of the self-and cross-associations in the mixture studied were investigated via quantum chemical calculations. The computational results have also been interpreted in terms of the composition-dependent association behavior in the mixture studied.
机译：本文已经通过组合的体积体积，振动光谱和量子化学方法研究了异丙醇二元混合物中的分子间联合行为和三氯甲烷。研究的混合物的密度在T =（283.15至323.15）k和大气压下获得。从实验数据中，作为组合物的函数获得多余的摩尔体积，并且它们的相应拟合曲线在每个温度下显示出不同的六样物特征，其可以在自由包装效果方面考虑和分子间自分子之间的竞争存在。和交叉相关的相互作用。同时，通过振动光谱技术进一步确定组成依赖性关联行为。另外，通过量子化学计算研究了几何结构，相互作用能量，电子拓扑特性和自我和交叉关联的自由能量的变化。计算结果也在所研究的混合物中的组成依赖性关联行为方面被解释。

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  • 来源
    《RSC Advances》 |2015年第78期|共7页
  • 作者

    Zhang Yu-Feng; Huang Rong-Yi; Wang Jun-Wei; Kong Xue-Jun;

  • 作者单位

    Beijing Univ Chem Technol Coll Chem Engn Beijing 100029 Peoples R China;

    Anqing Normal Univ Sch Chem &

    Chem Engn Anhui Key Lab Funct Coordinat Cpds Anqing 246011 Peoples R China;

    Anqing Normal Univ Sch Chem &

    Chem Engn Anhui Key Lab Funct Coordinat Cpds Anqing 246011 Peoples R China;

    Anqing Normal Univ Sch Chem &

    Chem Engn Anhui Key Lab Funct Coordinat Cpds Anqing 246011 Peoples R China;

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  • 正文语种 eng
  • 中图分类 化学;
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