We have analyzed a set of 51 PAHs whose structures have been hypothesized from mass spectrometry data collected on samples extracted from carbon particles of combustion origin. We have obtained relationships between infrared absorption signals in the fingerprint region (mid-IR) and the chemical structures of PAHs, thus proving the potential of IR spectroscopy for the characterization of the molecular structure of aromatic combustion products. The results obtained here for the spectroscopic characterization of PAHs can be also of interest in Materials Science and Astrophysics.

Fingerprints of polycyclic aromatic hydrocarbons (PAHs) in infrared absorption spectroscopy

TOMMASINI, MATTEO MARIA SAVERIO;LUCOTTI, ANDREA;ZERBI, GIUSEPPE
2015-01-01

Abstract

We have analyzed a set of 51 PAHs whose structures have been hypothesized from mass spectrometry data collected on samples extracted from carbon particles of combustion origin. We have obtained relationships between infrared absorption signals in the fingerprint region (mid-IR) and the chemical structures of PAHs, thus proving the potential of IR spectroscopy for the characterization of the molecular structure of aromatic combustion products. The results obtained here for the spectroscopic characterization of PAHs can be also of interest in Materials Science and Astrophysics.
2015
Density Functional Theory (DFT) calculations; Infrared; Polycyclic aromatic hydrocarbons (PAH); Instrumentation; Atomic and Molecular Physics, and Optics; Analytical Chemistry; Spectroscopy
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11311/969600
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