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Alkane Coiling in Perfluoroalkane Solutions: A New Primitive Solvophobic Effect
Langmuir ( IF 3.7 ) Pub Date : 2017-10-02 00:00:00 , DOI: 10.1021/acs.langmuir.7b02516
Pedro Morgado , Ana Rosa Garcia 1 , Luís F. G. Martins 2 , Laura M. Ilharco , Eduardo J. M. Filipe
Affiliation  

In this work, we demonstrate that n-alkanes coil when mixed with perfluoroalkanes, changing their conformational equilibria to more globular states, with a higher number of gauche conformations. The new coiling effect is here observed in fluids governed exclusively by dispersion interactions, contrary to other examples in which hydrogen bonding and polarity play important roles. FTIR spectra of liquid mixtures of n-hexane and perfluorohexane unambiguously reveal that the population of n-hexane molecules in all-trans conformation reduces from 32% in the pure n-alkane to practically zero. The spectra of perfluorohexane remain unchanged, suggesting nanosegregation of the hydrogenated and fluorinated chains. Molecular dynamics simulations support this analysis. The new solvophobic effect is prone to have a major impact on the structure, organization, and therefore thermodynamic properties and phase equilibria of fluids involving mixed hydrogenated and fluorinated chains.

中文翻译:

全氟烷溶液中的烷烃卷曲:一种新的原始疏溶剂效应

在这项工作中,我们证明了构烷烃与全氟烷烃混合时会盘绕,将其构象平衡变为更多的球状态,并且具有更高的gauche构象。与其他氢键和极性起着重要作用的例子相反,这里在仅由分散相互作用控制的流体中观察到了新的卷曲效应。的液体混合物的FTIR光谱Ñ正己烷和全氟己烷明确地揭示的人口Ñ正己烷分子清一色反式构象的由32%的纯降低Ñ-烷烃几乎为零。全氟己烷的光谱保持不变,表明氢化和氟化链的纳米分离。分子动力学模拟支持这一分析。新的疏溶剂作用易于对涉及氢化和氟化混合链的流体的结构,组织以及热力学性质和相平衡产生重大影响。
更新日期:2017-10-02
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