Investigation of IR and Raman spectra of species present in formaldehyde-water-methanol systems

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Abstract

Formaldehyde forms a variety of hydrated and methoxylated species when reacted with water and methanol. Vibrational spectroscopy has been deployed for both remote and in situ sensing of formaldehyde species and it can be a useful tool for process development, monitoring and control at both laboratory and industrial scale, as well as for environmental, atmospheric and space monitoring. While IR and Raman spectroscopic studies of formaldehyde species in solid, liquid or gas phases have been reported, assignments of vibrational frequencies of relevant species in previous literature have been contradictory and incomplete. In this work we report IR and Raman spectra for formaldehyde-water-methanol solutions across a wide range of formaldehyde concentrations and solvent compositions. We present an analysis of vibrational spectra of formaldehyde-water-methanol systems using a combination of experimental measurements and gas phase quantum mechanical density functional theory simulations. For the first time, we explicitly consider spectra of oligomeric mixtures of formaldehyde species in relation to spectra of specific representative hydrated and methoxylated species and we resolve some previously reported contradictions in assignments of vibrational frequencies for formaldehyde systems.
LanguageEnglish
Pages44-54
Number of pages11
JournalVibrational Spectroscopy
Volume97
Early online date3 May 2018
DOIs
Publication statusPublished - 1 Jul 2018

Fingerprint

formaldehyde
Formaldehyde
Methanol
Raman scattering
methyl alcohol
Raman spectra
Water
water
Vibrational spectra
Gases
vapor phases
Vibrational spectroscopy
environmental monitoring
Monitoring
vibrational spectra
Density functional theory
solid phases
liquid phases
density functional theory
Liquids

Keywords

  • formaldehyde
  • methylene glycol
  • methanediol
  • methoxylated methylene glycol
  • methoxymethanol
  • dimethyleneglycol
  • di(oxymethylene)glycol
  • FTIR
  • Raman
  • vibrational frequencies
  • vibrational spectra
  • spectroscopy

Cite this

@article{a52a2c8163d24283961bab02b84e3ce1,
title = "Investigation of IR and Raman spectra of species present in formaldehyde-water-methanol systems",
abstract = "Formaldehyde forms a variety of hydrated and methoxylated species when reacted with water and methanol. Vibrational spectroscopy has been deployed for both remote and in situ sensing of formaldehyde species and it can be a useful tool for process development, monitoring and control at both laboratory and industrial scale, as well as for environmental, atmospheric and space monitoring. While IR and Raman spectroscopic studies of formaldehyde species in solid, liquid or gas phases have been reported, assignments of vibrational frequencies of relevant species in previous literature have been contradictory and incomplete. In this work we report IR and Raman spectra for formaldehyde-water-methanol solutions across a wide range of formaldehyde concentrations and solvent compositions. We present an analysis of vibrational spectra of formaldehyde-water-methanol systems using a combination of experimental measurements and gas phase quantum mechanical density functional theory simulations. For the first time, we explicitly consider spectra of oligomeric mixtures of formaldehyde species in relation to spectra of specific representative hydrated and methoxylated species and we resolve some previously reported contradictions in assignments of vibrational frequencies for formaldehyde systems.",
keywords = "formaldehyde, methylene glycol, methanediol, methoxylated methylene glycol, methoxymethanol, dimethyleneglycol, di(oxymethylene)glycol, FTIR, Raman, vibrational frequencies, vibrational spectra, spectroscopy",
author = "Gaca-Zając, {Katarzyna Z.} and Smith, {Benjamin R.} and Alison Nordon and Fletcher, {Ashleigh J.} and Karen Johnston and Jan Sefcik",
year = "2018",
month = "7",
day = "1",
doi = "10.1016/j.vibspec.2018.05.001",
language = "English",
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T1 - Investigation of IR and Raman spectra of species present in formaldehyde-water-methanol systems

AU - Gaca-Zając, Katarzyna Z.

AU - Smith, Benjamin R.

AU - Nordon, Alison

AU - Fletcher, Ashleigh J.

AU - Johnston, Karen

AU - Sefcik, Jan

PY - 2018/7/1

Y1 - 2018/7/1

N2 - Formaldehyde forms a variety of hydrated and methoxylated species when reacted with water and methanol. Vibrational spectroscopy has been deployed for both remote and in situ sensing of formaldehyde species and it can be a useful tool for process development, monitoring and control at both laboratory and industrial scale, as well as for environmental, atmospheric and space monitoring. While IR and Raman spectroscopic studies of formaldehyde species in solid, liquid or gas phases have been reported, assignments of vibrational frequencies of relevant species in previous literature have been contradictory and incomplete. In this work we report IR and Raman spectra for formaldehyde-water-methanol solutions across a wide range of formaldehyde concentrations and solvent compositions. We present an analysis of vibrational spectra of formaldehyde-water-methanol systems using a combination of experimental measurements and gas phase quantum mechanical density functional theory simulations. For the first time, we explicitly consider spectra of oligomeric mixtures of formaldehyde species in relation to spectra of specific representative hydrated and methoxylated species and we resolve some previously reported contradictions in assignments of vibrational frequencies for formaldehyde systems.

AB - Formaldehyde forms a variety of hydrated and methoxylated species when reacted with water and methanol. Vibrational spectroscopy has been deployed for both remote and in situ sensing of formaldehyde species and it can be a useful tool for process development, monitoring and control at both laboratory and industrial scale, as well as for environmental, atmospheric and space monitoring. While IR and Raman spectroscopic studies of formaldehyde species in solid, liquid or gas phases have been reported, assignments of vibrational frequencies of relevant species in previous literature have been contradictory and incomplete. In this work we report IR and Raman spectra for formaldehyde-water-methanol solutions across a wide range of formaldehyde concentrations and solvent compositions. We present an analysis of vibrational spectra of formaldehyde-water-methanol systems using a combination of experimental measurements and gas phase quantum mechanical density functional theory simulations. For the first time, we explicitly consider spectra of oligomeric mixtures of formaldehyde species in relation to spectra of specific representative hydrated and methoxylated species and we resolve some previously reported contradictions in assignments of vibrational frequencies for formaldehyde systems.

KW - formaldehyde

KW - methylene glycol

KW - methanediol

KW - methoxylated methylene glycol

KW - methoxymethanol

KW - dimethyleneglycol

KW - di(oxymethylene)glycol

KW - FTIR

KW - Raman

KW - vibrational frequencies

KW - vibrational spectra

KW - spectroscopy

UR - https://www.sciencedirect.com/journal/vibrational-spectroscopy

U2 - 10.1016/j.vibspec.2018.05.001

DO - 10.1016/j.vibspec.2018.05.001

M3 - Article

VL - 97

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EP - 54

JO - Vibrational Spectroscopy

T2 - Vibrational Spectroscopy

JF - Vibrational Spectroscopy

SN - 0924-2031

ER -