Infrared spectroscopy of gas-phase hydrogenated and methylated pyrenes: from laboratory spectra to the simulated 3.4 μm emission band
Abstract
Observations of the aromatic infrared emission band at 3.3 mic often reveal satellite emission features in the 3.4 - 3.6 mic range. While the 3.3 mic band is attributed to the CH stretching vibration of polycylic aromatic hydrocarbons (PAHs), the satellite bands - particularly its prominent 3.4 mic component - is assigned to aliphatic CH stretching vibrations in hydrogenated and methylated PAH-like species. Our aim is to derive state-of-the-art infrared emission spectra for aliphatic-containing pyrene derivatives and compare them with astronomical observations. This will help refine our understanding of the contribution of these species to the 3.4 mic emission band. Mid-infrared spectra (1.4-25 mic of gas-phase dihydropyrene, tehtrahydropyrene, hexahydropyrene methylated pyrene, and pyrene were recorded at temperatures ranging from 373 to 673 K, depending on the species. The band profiles were analyzed using a multi-component fitting tool, and empirical anharmonicity laws were derived to quantify the evolution of the band positions and widths with temperature. The obtained spectral data was combined with the results of a Monte Carlo emission model to simulate the emission spectra following UV-photon absorption, up to the dissociation limit (<6 eV). The resulting synthetic spectra were compared with James Webb Space Telescope observations of the Orion Bar region (PDRs4All program). Based on these state-of-the-art simulated spectra, we show that 1,2,3,6,7,8-hexahydropyrene matches all the constrains to fit the red component of the 3.4 mic band observed at 3.403 mic. While 1-methylpyrene may also contribute to the underlying emission plateau, its lack of a strong infrared band complicates detection in observed spectra, unlike hexahydropyrene. All experimental spectra and their temperature-dependent analyses are available in the new cosmicPAH-IRDB database.
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BibTeX
@misc{demyk2026infrared,
title = {{Infrared spectroscopy of gas-phase hydrogenated and methylated pyrenes: from laboratory spectra to the simulated 3.4 $μ$m emission band}},
author = {Karine Demyk and Christine Joblin and Louan de Bentzmann and Dominique Toublanc and Giacomo Mulas},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2607.16018},
eprint = {2607.16018},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2607.16018},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - Infrared spectroscopy of gas-phase hydrogenated and methylated pyrenes: from laboratory spectra to the simulated 3.4 μm emission band
AU - Karine Demyk
AU - Christine Joblin
AU - Louan de Bentzmann
AU - Dominique Toublanc
AU - Giacomo Mulas
PY - 2026
DA - 2026/10/09
PB - arXiv
DO - 10.48550/arxiv.2607.16018
UR - https://arxiv.org/abs/2607.16018
AB - Observations of the aromatic infrared emission band at 3.3 mic often reveal satellite emission features in the 3.4 - 3.6 mic range. While the 3.3 mic band is attributed to the CH stretching vibration of polycylic aromatic hydrocarbons (PAHs), the satellite bands - particularly its prominent 3.4 mic component - is assigned to aliphatic CH stretching vibrations in hydrogenated and methylated PAH-like species. Our aim is to derive state-of-the-art infrared emission spectra for aliphatic-containing pyrene derivatives and compare them with astronomical observations. This will help refine our understanding of the contribution of these species to the 3.4 mic emission band. Mid-infrared spectra (1.4-25 mic of gas-phase dihydropyrene, tehtrahydropyrene, hexahydropyrene methylated pyrene, and pyrene were recorded at temperatures ranging from 373 to 673 K, depending on the species. The band profiles were analyzed using a multi-component fitting tool, and empirical anharmonicity laws were derived to quantify the evolution of the band positions and widths with temperature. The obtained spectral data was combined with the results of a Monte Carlo emission model to simulate the emission spectra following UV-photon absorption, up to the dissociation limit (<6 eV). The resulting synthetic spectra were compared with James Webb Space Telescope observations of the Orion Bar region (PDRs4All program). Based on these state-of-the-art simulated spectra, we show that 1,2,3,6,7,8-hexahydropyrene matches all the constrains to fit the red component of the 3.4 mic band observed at 3.403 mic. While 1-methylpyrene may also contribute to the underlying emission plateau, its lack of a strong infrared band complicates detection in observed spectra, unlike hexahydropyrene. All experimental spectra and their temperature-dependent analyses are available in the new cosmicPAH-IRDB database.
ER -