Fingerprints of polycyclic aromatic hydrocarbons (PAHs) in infrared absorption spectroscopy
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy（2016）
Abstract
•IR spectra of a representative set of PAHs have been simulated with DFT and analyzed with statistical methods.•Characteristic patterns of the CH out-of-plane bending vibrations have been identified.•IR signals associated to CH out-of-plane bending have been assigned to the edge topology of PAHs.
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Key words
Polycyclic aromatic hydrocarbons (PAH),Infrared,Density Functional Theory (DFT) calculations
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