N-Hexanol association in cyclohexane studied by NMR and NIR spectroscopies

Mario E. Flores, Toshimichi Shibue, Natsuhiko Sugimura, Hiroyuki Nishide, Francisco Martínez, Andrés F. Olea, Ignacio Moreno-Villoslada

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

In this work we present a study on the association of n-hexanol in cyclohexane using NMR and NIR spectroscopies. Abrupt changes on spectroscopic responses have been observed at low molar fractions of n-hexanol, which are related to hydrogen bond network formation that includes trace water. Molecular interactions are found to be dominated by dispersion forces, hydrogen bonding, and dipolar interactions, to different extents at different n-hexanol composition ranges. 1D, DOSY, and T1and T2relaxation time analyses by 1H-NMR allow understanding the dynamics of the mixtures. NIR allows verifying the formation of n-hexanol polymeric species. In addition, an n-hexanol/cyclohexane mixture with an alcohol molar fraction of 0.177 has been titrated with water, revealing the formation of a microemulsion containing water droplets that evolves to a bicontinuous microemulsion with increasing water content. Stable boundary water is detected at the microemulsion interface.

Original languageEnglish
Pages (from-to)301-308
Number of pages8
JournalJournal of Molecular Liquids
Volume199
DOIs
Publication statusPublished - 2014

Fingerprint

Hexanols
Cyclohexane
cyclohexane
Microemulsions
Nuclear magnetic resonance
Association reactions
Spectroscopy
nuclear magnetic resonance
Water
water
spectroscopy
Hydrogen bonds
Molecular interactions
molecular interactions
Water content
moisture content
alcohols
Alcohols
hydrogen bonds
1-hexanol

Keywords

  • Alcohol self-association
  • NIR
  • NMR
  • Water-in-oil microemulsions

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Electronic, Optical and Magnetic Materials
  • Materials Chemistry

Cite this

Flores, M. E., Shibue, T., Sugimura, N., Nishide, H., Martínez, F., Olea, A. F., & Moreno-Villoslada, I. (2014). N-Hexanol association in cyclohexane studied by NMR and NIR spectroscopies. Journal of Molecular Liquids, 199, 301-308. https://doi.org/10.1016/j.molliq.2014.09.012

N-Hexanol association in cyclohexane studied by NMR and NIR spectroscopies. / Flores, Mario E.; Shibue, Toshimichi; Sugimura, Natsuhiko; Nishide, Hiroyuki; Martínez, Francisco; Olea, Andrés F.; Moreno-Villoslada, Ignacio.

In: Journal of Molecular Liquids, Vol. 199, 2014, p. 301-308.

Research output: Contribution to journalArticle

Flores, ME, Shibue, T, Sugimura, N, Nishide, H, Martínez, F, Olea, AF & Moreno-Villoslada, I 2014, 'N-Hexanol association in cyclohexane studied by NMR and NIR spectroscopies', Journal of Molecular Liquids, vol. 199, pp. 301-308. https://doi.org/10.1016/j.molliq.2014.09.012
Flores, Mario E. ; Shibue, Toshimichi ; Sugimura, Natsuhiko ; Nishide, Hiroyuki ; Martínez, Francisco ; Olea, Andrés F. ; Moreno-Villoslada, Ignacio. / N-Hexanol association in cyclohexane studied by NMR and NIR spectroscopies. In: Journal of Molecular Liquids. 2014 ; Vol. 199. pp. 301-308.
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AU - Olea, Andrés F.

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AB - In this work we present a study on the association of n-hexanol in cyclohexane using NMR and NIR spectroscopies. Abrupt changes on spectroscopic responses have been observed at low molar fractions of n-hexanol, which are related to hydrogen bond network formation that includes trace water. Molecular interactions are found to be dominated by dispersion forces, hydrogen bonding, and dipolar interactions, to different extents at different n-hexanol composition ranges. 1D, DOSY, and T1and T2relaxation time analyses by 1H-NMR allow understanding the dynamics of the mixtures. NIR allows verifying the formation of n-hexanol polymeric species. In addition, an n-hexanol/cyclohexane mixture with an alcohol molar fraction of 0.177 has been titrated with water, revealing the formation of a microemulsion containing water droplets that evolves to a bicontinuous microemulsion with increasing water content. Stable boundary water is detected at the microemulsion interface.

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