Infrared Spectrum of the Pyrene Anion in the CH Stretching Region

In this work, we report the infrared spectrum of the pyrene anion, measured using messenger tagging with up to three Ar atoms. We assign the spectrum using density functional theory and vibrational perturbation theory. We discuss our results in the context of computed and experimental spectra from t...

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Veröffentlicht in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2024-05, Vol.128 (21), p.4225-4232
Hauptverfasser: Salzmann, Heinrich, McCoy, Anne B., Weber, J. Mathias
Format: Artikel
Sprache:eng
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Zusammenfassung:In this work, we report the infrared spectrum of the pyrene anion, measured using messenger tagging with up to three Ar atoms. We assign the spectrum using density functional theory and vibrational perturbation theory. We discuss our results in the context of computed and experimental spectra from the literature as well as recent observations from astronomical sources, addressing the question of whether polycyclic aromatic hydrocarbon anions could contribute to the strong infrared emission bands at 3.29 μm from carbon-rich regions of space.
ISSN:1089-5639
1520-5215
DOI:10.1021/acs.jpca.4c00966