Breakdown products of gaseous polycyclic aromatic hydrocarbons investigated with infrared ion spectroscopy

Journal Article · Wed Jul 20 00:00:00 EDT 2016 · Astrophysical Journal

DOI:https://doi.org/10.3847/0004-637X/826/1/33· OSTI ID:22868882

Petrignani, A.; Vala, M.; Eyler, J. R. ^[1]; Berden, G.; Redlich, B.

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1. Department of Chemistry and Center for Chemical Physics, University of Florida, Gainesville, FL 32611-7200 (United States)

We report on a common fragment ion formed during the electron-ionization-induced fragmentation of three different three-ring polycyclic aromatic hydrocarbons (PAHs), fluorene (C{sub 13}H{sub 10}), 9,10-dihydrophenanthrene (C{sub 14}H{sub 12}), and 9,10-dihydroanthracene (C{sub 14}H{sub 12}). The infrared spectra of the mass-isolated product ions with m/z = 165 were obtained in a Fourier transform ion cyclotron resonance mass spectrometer whose cell was placed inside the optical cavity of an infrared free-electron laser, thus providing the high photon fluence required for efficient infrared multiple-photon dissociation. The infrared spectra of the m/z = 165 species generated from the three different precursors were found to be similar, suggesting the formation of a single C{sub 13}H{sub 9}{sup +} isomer. Theoretical calculations using density functional theory (DFT) revealed the fragment's identity as the closed-shell fluorenyl cation. Decomposition pathways from each parent precursor to the fluorenyl ion are proposed on the basis of DFT calculations. The identification of a single fragmentation product from three different PAHs supports the notion of the existence of common decomposition pathways of PAHs in general and can aid in understanding the fragmentation chemistry of astronomical PAH species.

• OSTI ID: 22868882
• Journal Information: Astrophysical Journal, Vol. 826, Issue 1; Other Information: Country of input: International Atomic Energy Agency (IAEA); ISSN 0004-637X
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
79 ASTROPHYSICS
COSMOLOGY AND ASTRONOMY
BREAKDOWN
CHEMISTRY
COMPUTERIZED SIMULATION
DECOMPOSITION
DENSITY FUNCTIONAL METHOD
DISSOCIATION
FOURIER TRANSFORMATION
FRAGMENTATION
FREE ELECTRON LASERS
INFRARED SPECTRA
ION SPECTROSCOPY
IONIZATION
ISOMERS
MASS
MASS SPECTROMETERS
MOLECULES
PRECURSOR