Freiburg 2024 – scientific programme
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MO: Fachverband Molekülphysik
MO 3: Novel Spectroscopies
MO 3.6: Talk
Monday, March 11, 2024, 18:15–18:30, HS 1015
Exploring the scaling factors for infrared modes of polycyclic aromatic nitrogen heterocycles — •Domenik Schleier1,2, Jerry Kamer1, Jonathan Martens3, Giel Berden3, Jos Oomens3,4, and Jordy Bouwman5,6,7 — 1Leiden Observatory, Leiden, The Netherlands — 2Uni Paderborn, Paderborn, Germany — 3FELIX Laboratory, Nijmegen, The Netherlands — 4University of Amsterdam, Amsterdam, The Netherlands — 5Laboratory for Atmospheric and Space Physics, Boulder, USA — 6Department of Chemistry, Boulder, USA — 7Institute for Modeling Plasma, Atmospheres and Cosmic Dust, Boulder, USA
Infrared (IR) emission bands by interstellar Polycyclic Aromatic Hydrocarbons (PAHs) offer detailed insights into the chemistry and physics of the interstellar medium. It has been suggested that hetero atom substituted species such as Polycyclic Aromatic Nitrogen Heterocycles (PANHs) also contribute to the aromatic IR emission bands. The analysis of the emission bands, and thus the interpretation of the molecular characteristics of the carriers, heavily relies on the use of density functional theory (DFT) calculated IR spectra. However, there are significant challenges in accurately predicting the experimental IR band positions, particularly for PANH emission vibrational modes around 6 µm. In this work, we present gas-phase mid-infrared (mid-IR) spectra of cationic 3-azafluoranthene and its protonated congener to investigate their experimental IR band positions in relation to DFT calculated bands.
Keywords: Inrared Spectroscopy; Gas-phase; Cations; Density Functional Theory; Polycyclic Aromatic Hydrocarbons