Quantitative mid-infrared spectra of allene and propyne from room to high temperatures

Allene (a-C3H4 ;C H 2CCH2) and propyne (p-C3H4 ;C H 3C2H) have attracted much interest because of their relevance to the photochemistry in astrophysical environments as well as in combustion processes. Both allene and propyne have strong absorption in the infrared region. In the present work, infrared spectra of a-C3H4 and p-C3H4 are measured in the gas phase at temperatures ranging from 296 to 510 K. The spectra are measured over the 580-3400 cm � 1 spectral region at resolutions of 0.08 and 0.25 cm � 1 using Fourier Transform Infrared spectroscopy. Absolute integrated intensities of the main infrared bands are deter- mined at room temperature and compared with values derived from literature for both molecules. Inte- grated band intensities are also determined as a function of temperature in various spectral regions.

[1]  S. J. Yao,et al.  Vibrational intensities—XXIII. The effect of anharmonicity on the temperature dependence of integrated band intensities , 1976 .

[2]  J. Connerney,et al.  Latitudinal variation of Saturn photochemistry deduced from spatially-resolved ultraviolet spectra , 2006 .

[3]  R. A. Matula,et al.  Soot formation in shock-tube pyrolysis of acetylene, allene, and 1,3-butadiene , 1983 .

[4]  J. M. Frye,et al.  Absolute line intensities and broadening coefficients for the ν11 band of allene , 1997 .

[5]  P. Bernath,et al.  Infrared absorption cross sections for ethane (C2H6) in the 3 μm region , 2010 .

[6]  C. McKay,et al.  Titan's stratospheric temperature asymmetry: a radiative origin? , 1995, Icarus.

[7]  Michael Frenklach,et al.  Soot formation in binary hydrocarbon mixtures , 1988 .

[8]  W. Smith,et al.  Coriolis perturbations in the infrared spectrum of allene , 1965 .

[9]  W. Malkmus,et al.  Temperature Dependence of the Total Integrated Intensity of Vibrational—Rotational Band Systems , 1965 .

[10]  R. Rasmussen,et al.  Infra‐Red Absorption Spectra of the C2 to C4 Mono‐Olefins and of 2‐Methyl−2‐Butene , 1947 .

[11]  P. Venkateswarlu,et al.  The Rotation‐Vibration Spectra of Allene and Allene‐d4 , 1952 .

[12]  D. Reuter,et al.  Absolute band intensities of acetone ((CH3)2CO) in the infrared region of 830-3200 cm(-1) at low and room temperatures. , 2001, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

[13]  T. Johnson,et al.  Gas-Phase Databases for Quantitative Infrared Spectroscopy , 2004, Applied spectroscopy.

[14]  F. Hegelund,et al.  Ground state constants and K-type doubling for allene , 1991 .

[15]  M. Allen,et al.  Hydrocarbon photochemistry in the upper atmosphere of Jupiter. , 1991, Icarus.

[16]  L. Zappella,et al.  An experimental and kinetic modeling study of propyne and allene oxidation , 2000 .

[17]  S. Kondo,et al.  Infrared absorption intensities of methyl acetylene , 1978 .

[18]  B. Bézard,et al.  Titan’s stratospheric C2N2, C3H4, and C4H2 abundances from Cassini/CIRS far-infrared spectra , 2009 .

[19]  G. Blanquet,et al.  Diode-laser measurements of N 2 -broadening coefficients in the ν 10 band of allene at low temperatures , 2013 .

[20]  Andrew G. Glen,et al.  APPL , 2001 .

[21]  F. Battin‐Leclerc,et al.  Experimental and modeling of oxidation of acetylene, propyne, allene and 1,3-butadiene , 1999 .

[22]  M. Castaldi,et al.  MICRO-STRUCTURES OF PREMIXED HYDROCARBON FLAMES: METHANE , 1995 .

[23]  G. G. Stokes "J." , 1890, The New Yale Book of Quotations.

[24]  G. Blanquet,et al.  Temperature dependence of self-broadening of allene in the ν10 band , 2014 .

[25]  T. Fouchet,et al.  Meridional distribution of CH3C2H and C4H2 in Saturn’s stratosphere from CIRS/Cassini limb and nadir observations , 2010 .

[26]  G. Orton,et al.  The composition of Titan's stratosphere from Cassini/CIRS mid-infrared spectra , 2007 .

[27]  J. Linnett,et al.  Infra‐Red and Raman Spectra of Polyatomic Molecules. IV. Allene , 1938 .

[28]  Aamir Farooq,et al.  Infrared cross-sections and integrated band intensities of propylene: Temperature-dependent studies , 2014 .

[29]  Sergei N. Yurchenko,et al.  ExoMol: molecular line lists for exoplanet and other atmospheres , 2012 .

[30]  A. Coustenis,et al.  Titan's atmosphere from voyager infrared observations: I. The gas composition of Titan's equatorial region , 1989 .

[31]  D. Reuter,et al.  Allene ν9and ν10: Low-Temperature Measurements of Line Intensity , 1999 .

[32]  Athena Coustenis,et al.  Vertical abundance profiles of hydrocarbons in Titan's atmosphere at 15° S and 80° N retrieved from Cassini/CIRS spectra , 2007 .

[33]  Aamir Farooq,et al.  Temperature-dependent absorption cross-section measurements of 1-butene (1-C4H8) in VUV and IR , 2013 .

[34]  John M. Simmie,et al.  The ignition and oxidation of allene and propyne: Experiments and kinetic modeling , 1996 .

[35]  G. Blanquet,et al.  Absolute line intensities of the ν9 band of propyne at 15.5 μm , 1992 .

[36]  Thomas A. Blake,et al.  Anhydrous nitric acid integrated absorption cross sections: 820–5300 cm−1 , 2003 .

[37]  A. Pine,et al.  A Doppler-limited study of the infrared spectrum of allene from 2965 to 3114 cm−1 , 1985 .

[38]  J. Tennyson,et al.  ExoMol: molecular line lists for exoplanet and other atmospheres , 2012, 1204.0124.

[39]  D. Reuter,et al.  FTIR Measurements of N2-Induced Pressure Broadening of Allene (C3H4) in the ν10 Band , 1999 .

[40]  Helmut Feuchtgruber,et al.  Benzene on the Giant Planets , 2001 .

[41]  T. Encrenaz,et al.  Titan’s atmosphere from ISO mid-infrared spectroscopy , 2003 .

[42]  J. Stone The infrared spectrum of the ?10 band of allene , 1971 .

[43]  Swee-Ping Chia,et al.  AIP Conference Proceedings , 2008 .

[44]  S. Kondo,et al.  Infrared absorption intensities of allene , 1979 .

[45]  R. Samuelson,et al.  C3H8 and C3H4 in Titan's atmosphere , 1981, Nature.