{
  "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.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": null,
  "author_total": 6,
  "authors": [
    {
      "name": "Megan Bentley"
    },
    {
      "name": "Peter Franke"
    },
    {
      "name": "Brian Esselman"
    },
    {
      "name": "Alexandre Voute"
    },
    {
      "name": "Ugo Jacovella"
    },
    {
      "name": "Marie-Aline Martin-Drumel"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/fhysmrxevmxzm.bib",
  "cited_by": 0,
  "doi": "10.1021/acs.jpca.6c01607",
  "fulltext_url": null,
  "id": "fhysmrxevmxzm",
  "issns": [
    "1089-5639",
    "1520-5215"
  ],
  "landing_url": "https://hal.science/hal-05746594v1",
  "language": "en",
  "licence": "CC-BY-4.0",
  "licence_label": "CC BY 4.0",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "hal",
      "0.chim"
    ],
    [
      "hal",
      "1.chim.orga"
    ],
    [
      "hal",
      "1.chim.theo"
    ],
    [
      "openalex",
      "1607|Molecular Spectroscopy and Structure"
    ]
  ],
  "openalex": "W7161590788",
  "pdf_url": "https://hal.science/hal-05746594/document",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-11",
  "publisher": "American Chemical Society",
  "ris": "https://research.draconitic.com/paper/fhysmrxevmxzm.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:33Z",
      "native_id": "hal-05746594",
      "source": "hal",
      "url": "https://hal.science/hal-05746594v1"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "hal:1.chim.orga",
      "subfield": "organic"
    },
    {
      "field": "chemistry",
      "origin": "hal:1.chim.theo",
      "subfield": "theoretical"
    }
  ],
  "title": "Gas-Phase Far-Infrared and Rotational Spectroscopy of 1-and 2-Cyanonaphthalene: Experiment and Theory",
  "title_text": "Gas-Phase Far-Infrared and Rotational Spectroscopy of 1-and 2-Cyanonaphthalene: Experiment and Theory",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T12:17:33Z",
  "url": "https://research.draconitic.com/paper/fhysmrxevmxzm",
  "venue": "Journal of Physical Chemistry A",
  "versions": []
}