Quantitative Infrared Intensity Studies of Vapor-Phase Glyoxal, Methylglyoxal, and 2,3-Butanedione (Diacetyl) with Vibrational Assignments

Journal Article · Thu Sep 08 00:00:00 EDT 2011 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

DOI:https://doi.org/10.1021/jp204532x· OSTI ID:1025077

Profeta, Luisa T. M.; Sams, Robert L.; Johnson, Timothy J.; Williams, Stephen D.

Glyoxal, methylglyoxal, and 2,3-butanedione (diacetyl) are all known biomass burning effluents and suspected aerosol precursors. Pressure-broadened quantitative infrared spectra of glyoxal, methylglyoxal, and diacetyl vapors covering the 520–6500 cm^–1 range are reported at 0.112 cm^–1 resolution, each with a composite spectrum derived from a minimum of 10 different sample pressures for the compound, representing some of the first quantitative intensity data for these analytes. Many vibrational assignments for methylglyoxal are reported for the first time, as are some near-IR and far-IR bands of glyoxal and diacetyl. To complete the vibrational assignments, the far-infrared spectra (25–600 cm^–1) of all three vapors are also reported, those of methylglyoxal for the first time. Density functional theory and ab initio MP2 theory are used to help assign vibrational modes. Finally, potential bands for atmospheric monitoring are discussed.

• Research Organization: Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 1025077
• Report Number(s): PNNL-SA-78185; 32708; 400403209; TRN: US201120%%261
• Journal Information: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Vol. 115, Issue 35; ISSN 1089-5639
• Publisher: American Chemical Society
• Country of Publication: United States
• Language: English

Related Subjects

09 BIOMASS FUELS
AEROSOLS
BIOMASS
FUNCTIONALS
GLYOXAL
INFRARED SPECTRA
METERS
MIXING RATIO
MONITORING
RESOLUTION
SPECTRA
Infrared spectroscopy
FTIR
Gas-phase spectroscopy
Near-infrared spectroscopy
-Dicarbonyls
Glyoxal
Methylglyoxal
Diacetyl
2
3-Butanedione
Quantitative infrared band strengths
Environmental Molecular Sciences Laboratory