Chain length effects on the vibrational structure and molecular interactions in the liquid normal alkyl alcohols

Johannes Kiefer* (Corresponding Author), Sabine Wagenfeld, Daniela Kerle

*Corresponding author for this work

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

Alkyl alcohols are widely used in academia, industry, and our everyday lives, e.g. as cleaning agents and solvents. Vibrational spectroscopy is commonly used to identify and quantify these compounds, but also to study their structure and behavior. However, a comprehensive investigation and comparison of all normal alkanols that are liquid at room temperature has not been performed, surprisingly. This study aims at bridging this gap with a combined experimental and computational effort. For this purpose, the alkyl alcohols from methanol to undecan-1-ol have been analyzed using infrared and Raman spectroscopy. A detailed assignment of the individual peaks is presented and the influence of the alkyl chain length on the hydrogen bonding network is discussed. A 2D vibrational mapping allows a straightforward visualization of the effects. The conclusions drawn from the experimental data are backed up with results from Monte Carlo simulations using the simulation package Cassandra. (C) 2017 Elsevier B.V. All rights reserved.

Original languageEnglish
Pages (from-to)57-65
Number of pages9
JournalSpectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
Volume189
Early online date31 Jul 2017
DOIs
Publication statusPublished - 15 Jan 2018

Keywords

  • Alkan-1-ols
  • n-Alkanols
  • FTIR
  • Vibrational structure
  • Hydrogen bonding
  • SECURITY APPLICATIONS
  • RAMAN-SPECTROMETRY
  • STRETCHING BAND
  • PHASE-BEHAVIOR
  • N-ALCOHOLS
  • SPECTROSCOPY
  • ETHANOL
  • HYDROGEN
  • MIXTURES
  • METHANOL

Cite this

Chain length effects on the vibrational structure and molecular interactions in the liquid normal alkyl alcohols. / Kiefer, Johannes (Corresponding Author); Wagenfeld, Sabine; Kerle, Daniela.

In: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy, Vol. 189, 15.01.2018, p. 57-65.

Research output: Contribution to journalArticle

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abstract = "Alkyl alcohols are widely used in academia, industry, and our everyday lives, e.g. as cleaning agents and solvents. Vibrational spectroscopy is commonly used to identify and quantify these compounds, but also to study their structure and behavior. However, a comprehensive investigation and comparison of all normal alkanols that are liquid at room temperature has not been performed, surprisingly. This study aims at bridging this gap with a combined experimental and computational effort. For this purpose, the alkyl alcohols from methanol to undecan-1-ol have been analyzed using infrared and Raman spectroscopy. A detailed assignment of the individual peaks is presented and the influence of the alkyl chain length on the hydrogen bonding network is discussed. A 2D vibrational mapping allows a straightforward visualization of the effects. The conclusions drawn from the experimental data are backed up with results from Monte Carlo simulations using the simulation package Cassandra. (C) 2017 Elsevier B.V. All rights reserved.",
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N1 - The authors would like to thank Avantes BV (Apeldoorn, The Netherlands) for the loan of the Raman instrument. Furthermore, the authors gratefully acknowledge financial support from the German Research Foundation (DFG) through grant KI1396/4-1. The authors also acknowledge the financial support from the Institutional Strategy of Universität Bremen funded by the Federal Government's and the Federal States' Excellence Initiative.

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N2 - Alkyl alcohols are widely used in academia, industry, and our everyday lives, e.g. as cleaning agents and solvents. Vibrational spectroscopy is commonly used to identify and quantify these compounds, but also to study their structure and behavior. However, a comprehensive investigation and comparison of all normal alkanols that are liquid at room temperature has not been performed, surprisingly. This study aims at bridging this gap with a combined experimental and computational effort. For this purpose, the alkyl alcohols from methanol to undecan-1-ol have been analyzed using infrared and Raman spectroscopy. A detailed assignment of the individual peaks is presented and the influence of the alkyl chain length on the hydrogen bonding network is discussed. A 2D vibrational mapping allows a straightforward visualization of the effects. The conclusions drawn from the experimental data are backed up with results from Monte Carlo simulations using the simulation package Cassandra. (C) 2017 Elsevier B.V. All rights reserved.

AB - Alkyl alcohols are widely used in academia, industry, and our everyday lives, e.g. as cleaning agents and solvents. Vibrational spectroscopy is commonly used to identify and quantify these compounds, but also to study their structure and behavior. However, a comprehensive investigation and comparison of all normal alkanols that are liquid at room temperature has not been performed, surprisingly. This study aims at bridging this gap with a combined experimental and computational effort. For this purpose, the alkyl alcohols from methanol to undecan-1-ol have been analyzed using infrared and Raman spectroscopy. A detailed assignment of the individual peaks is presented and the influence of the alkyl chain length on the hydrogen bonding network is discussed. A 2D vibrational mapping allows a straightforward visualization of the effects. The conclusions drawn from the experimental data are backed up with results from Monte Carlo simulations using the simulation package Cassandra. (C) 2017 Elsevier B.V. All rights reserved.

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JO - Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy

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