title: Quantitative infrared intensity studies of vapor-phase glyoxal, methylglyoxal, and 2,3-butanedione (diacetyl) with vibrational assignments.
abstract: 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. Potential bands for atmospheric monitoring are discussed.
authors.affiliation: Pacific Northwest National Laboratory, Richland, Washington 99354, United States.
authors.forename: Luisa T M
authors.initials: LT
authors.lastname: Profeta
authors.forename: Robert L
authors.initials: RL
authors.lastname: Sams
authors.forename: Timothy J
authors.initials: TJ
authors.lastname: Johnson
authors.forename: Stephen D
authors.initials: SD
authors.lastname: Williams
mesh_terms: D001272:Atmosphere / Q000737:chemistry*; D003931:Diacetyl / Q000032:analysis*; D004784:Environmental Monitoring; D006037:Glyoxal / Q000032:analysis*; D015394:Molecular Structure; D010782:Photolysis; D011765:Pyruvaldehyde / Q000032:analysis; D013055:Spectrophotometry, Infrared / Q000379:methods; D014732:Vibration; D014835:Volatilization
chemical_list: D006037:Glyoxal; D011765:Pyruvaldehyde; D003931:Diacetyl