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

doi:10.1016/j.molliq.2014.09.012

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^*

^*Corresponding author for this work

Waseda Research Institute for Science and Engineering

Research output: Contribution to journal › Article › peer-review

12 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 language	English
Pages (from-to)	301-308
Number of pages	8
Journal	Journal of Molecular Liquids
Volume	199
DOIs	https://doi.org/10.1016/j.molliq.2014.09.012
Publication status	Published - 2014

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

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10.1016/j.molliq.2014.09.012

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title = "N-Hexanol association in cyclohexane studied by NMR and NIR spectroscopies",

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.",

keywords = "Alcohol self-association, NIR, NMR, Water-in-oil microemulsions",

author = "Flores, {Mario E.} and Toshimichi Shibue and Natsuhiko Sugimura and Hiroyuki Nishide and Francisco Mart{\'i}nez and Olea, {Andr{\'e}s F.} and Ignacio Moreno-Villoslada",

year = "2014",

doi = "10.1016/j.molliq.2014.09.012",

language = "English",

volume = "199",

pages = "301--308",

journal = "Journal of Molecular Liquids",

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T1 - N-Hexanol association in cyclohexane studied by NMR and NIR spectroscopies

AU - Flores, Mario E.

AU - Shibue, Toshimichi

AU - Sugimura, Natsuhiko

AU - Nishide, Hiroyuki

AU - Martínez, Francisco

AU - Olea, Andrés F.

AU - Moreno-Villoslada, Ignacio

PY - 2014

Y1 - 2014

N2 - 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.

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.

KW - Alcohol self-association

KW - NIR

KW - NMR

KW - Water-in-oil microemulsions

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U2 - 10.1016/j.molliq.2014.09.012

DO - 10.1016/j.molliq.2014.09.012

M3 - Article

AN - SCOPUS:84907270805

SN - 0167-7322

VL - 199

SP - 301

EP - 308

JO - Journal of Molecular Liquids

JF - Journal of Molecular Liquids

ER -

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

Abstract

Keywords

ASJC Scopus subject areas

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