title: Fingerprints of polycyclic aromatic hydrocarbons (PAHs) in infrared absorption spectroscopy.
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.
authors.affiliation: Dipartimento di Chimica, Materiali e Ingegneria Chimica - Politecnico di Milano, Piazza Leonardo da Vinci, 32 - 20133 Milano, Italy. Electronic address: matteo.tommasini@polimi.it.
authors.forename: Matteo
authors.initials: M
authors.lastname: Tommasini
authors.affiliation: Dipartimento di Chimica, Materiali e Ingegneria Chimica - Politecnico di Milano, Piazza Leonardo da Vinci, 32 - 20133 Milano, Italy.
authors.forename: Andrea
authors.initials: A
authors.lastname: Lucotti
authors.affiliation: Istituto di Ricerche sulla Combustione (IRC) - CNR, P.le Tecchio 80, Napoli, Italy.
authors.forename: Michela
authors.initials: M
authors.lastname: Alfè
authors.affiliation: Istituto di Ricerche sulla Combustione (IRC) - CNR, P.le Tecchio 80, Napoli, Italy.
authors.forename: Anna
authors.initials: A
authors.lastname: Ciajolo
authors.affiliation: Dipartimento di Chimica, Materiali e Ingegneria Chimica - Politecnico di Milano, Piazza Leonardo da Vinci, 32 - 20133 Milano, Italy.
authors.forename: Giuseppe
authors.initials: G
authors.lastname: Zerbi
keywords: Density Functional Theory (DFT) calculations; Infrared; Polycyclic aromatic hydrocarbons (PAH)