Liquid Mixtures Involving Hydrogenated and Fluorinated Alcohols: Thermodynamics, Spectroscopy, and Simulation

The Journal of Physical Chemistry. B
Pedro MorgadoEduardo J M Filipe

Abstract

This article reports a combined thermodynamic, spectroscopic, and computational study on the interactions and structure of binary mixtures of hydrogenated and fluorinated substances that simultaneously interact through strong hydrogen bonding. Four binary mixtures of hydrogenated and fluorinated alcohols have been studied, namely, (ethanol + 2,2,2-trifluoroethanol (TFE)), (ethanol + 2,2,3,3,4,4,4-heptafluoro-1-butanol), (1-butanol (BuOH) + TFE), and (BuOH + 2,2,3,3,4,4,4-heptafluoro-1-butanol). Excess molar volumes and vibrational spectra of all four binary mixtures have been measured as a function of composition at 298 K, and molecular dynamics simulations have been performed. The systems display a complex behavior when compared with mixtures of hydrogenated alcohols and mixtures of alkanes and perfluoroalkanes. The combined analysis of the results from different approaches indicates that this results from a balance between preferential hydrogen bonding between the hydrogenated and fluorinated alcohols and the unfavorable dispersion forces between the hydrogenated and fluorinated chains. As the chain length increases, the contribution of dispersion increases and overcomes the contribution of H-bonds. In terms of the liquid str...Continue Reading

References

Jul 21, 2006·The Journal of Physical Chemistry. B·Rong LuHong-fei Wang
Mar 29, 2007·The Journal of Physical Chemistry. B·Pedro MorgadoEduardo J M Filipe
Jun 4, 2011·The Journal of Physical Chemistry. B·Pedro MorgadoEduardo J M Filipe
Jul 19, 2011·Journal of Chemical Information and Modeling·Martin Brehm, Barbara Kirchner

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Citations

Jul 7, 2019·Proceedings of the National Academy of Sciences of the United States of America·Gonçalo M C SilvaEduardo J M Filipe
Sep 19, 2017·Langmuir : the ACS Journal of Surfaces and Colloids·Pedro MorgadoEduardo J M Filipe
Jul 18, 2017·The Journal of Physical Chemistry. a·Oluwaseun O Mesele, Ward H Thompson

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