Gas-Phase Far-Infrared and Rotational Spectroscopy of 1-and 2-Cyanonaphthalene: Experiment and Theory
Abstract
Cyanonaphthalenes (C10H7CN) are bicyclic, nitrogen-substituted polycyclic aromatic hydrocarbons and the first polycyclic species detected in the interstellar medium via radioastronomy. Here, we report a combined experimental and computational study of 1-and 2-cyanonaphthalene, extending and improving the spectroscopic characterization of their rotational and vibrational spectra. Gas-phase far-infrared vibrational spectra were measured in the 50-650 cm -1 region with a Fourier-transform infrared spectrometer, providing the first gas-phase experimental vibrational band centers for these molecules. Pure rotational spectra were recorded between 75 and 220 GHz using chirped-pulse Fourier-transform and source-frequency-modulation spectroscopy, enabling extended observation of transitions in the ground vibrational states as well as the first spectroscopic characterization of low-lying vibrational states of energies lower than 200 cm -1 . While density functional calculations guided initial spectral assignments, high-level coupled cluster computations were also performed and compared with experiment, yielding highly accurate fundamental vibrational frequencies and rotational constants for both ground and excited vibrational states.
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BibTeX
@article{bentley2026gasphase,
title = {{Gas-Phase Far-Infrared and Rotational Spectroscopy of 1-and 2-Cyanonaphthalene: Experiment and Theory}},
author = {Megan Bentley and Peter Franke and Brian Esselman and Alexandre Voute and Ugo Jacovella and Marie-Aline Martin-Drumel},
journal = {Journal of Physical Chemistry A},
year = {2026},
month = sep,
doi = {10.1021/acs.jpca.6c01607},
url = {https://hal.science/hal-05746594v1},
note = {CC BY 4.0},
}
RIS
TY - JOUR
TI - Gas-Phase Far-Infrared and Rotational Spectroscopy of 1-and 2-Cyanonaphthalene: Experiment and Theory
AU - Megan Bentley
AU - Peter Franke
AU - Brian Esselman
AU - Alexandre Voute
AU - Ugo Jacovella
AU - Marie-Aline Martin-Drumel
PY - 2026
DA - 2026/09/11
JO - Journal of Physical Chemistry A
DO - 10.1021/acs.jpca.6c01607
UR - https://hal.science/hal-05746594v1
AB - Cyanonaphthalenes (C10H7CN) are bicyclic, nitrogen-substituted polycyclic aromatic hydrocarbons and the first polycyclic species detected in the interstellar medium via radioastronomy. Here, we report a combined experimental and computational study of 1-and 2-cyanonaphthalene, extending and improving the spectroscopic characterization of their rotational and vibrational spectra. Gas-phase far-infrared vibrational spectra were measured in the 50-650 cm -1 region with a Fourier-transform infrared spectrometer, providing the first gas-phase experimental vibrational band centers for these molecules. Pure rotational spectra were recorded between 75 and 220 GHz using chirped-pulse Fourier-transform and source-frequency-modulation spectroscopy, enabling extended observation of transitions in the ground vibrational states as well as the first spectroscopic characterization of low-lying vibrational states of energies lower than 200 cm -1 . While density functional calculations guided initial spectral assignments, high-level coupled cluster computations were also performed and compared with experiment, yielding highly accurate fundamental vibrational frequencies and rotational constants for both ground and excited vibrational states.
SN - 1089-5639
SN - 1520-5215
ER -