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Laboratory Rotational Spectra of Cyanocyclohexane and Its Siblings (1- and 4-Cyanocyclohexene) Using a Compact CP-FTMW Spectrometer for Interstellar Detection

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    Laboratory Rotational Spectra of Cyanocyclohexane and Its Siblings (1- and 4-Cyanocyclohexene) Using a Compact CP-FTMW Spectrometer for Interstellar Detection
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    The Journal of Physical Chemistry A

    Cite this: J. Phys. Chem. A 2025, 129, 18, 3986–4001
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    https://doi.org/10.1021/acs.jpca.5c00980
    Published April 24, 2025
    Copyright © 2025 American Chemical Society
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    Abstract

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    Chirped-pulse Fourier transform microwave (CP-FTMW) spectroscopy is a versatile technique to record broadband gas-phase rotational spectra, enabling detailed investigations of molecular structure, dynamics, and hyperfine interactions. Here, we present the development and application of a CP-FTMW spectrometer operating in the 6.5–18 GHz frequency range, studying cyanocyclohexane, 1-cyanocyclohexene, and 4-cyanocyclohexene using a heated pulsed supersonic expansion source. The dynamic range, experimental resolution, and high sensitivity enable observation of multiple conformers, precise measurements of hyperfine splitting arising from nuclear quadrupole coupling due to the nitrogen atom in the cyano group, as well as the observation of singly 13C- and 15N-substituted isotopic isomers in natural abundance. Using the latter, precise structures for the molecules are derived. The accurate rotational spectra enabled a search for these species toward the dark, cold molecular cloud TMC-1; no signals are found, and we discuss the implications of derived upper limits on the interstellar chemistry of the cyanocyclohexane family.

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    The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.jpca.5c00980.

    • Parts of the CP-FTMW spectrometer; heated nozzle; optimized geometries; expanded quantum calculations for 4-cyanocyclohexene; rotational spectrum of OCS; full spectrum of 1-cyanocyclohexene; full spectrum of 4-cyanocyclohexene; experimentally scaled rotational constants of 1- and 4-cyanocyclohexene isotopic isomers; and Kraitchman coordinates: experimental vs. calculated (PDF)

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    The Journal of Physical Chemistry A

    Cite this: J. Phys. Chem. A 2025, 129, 18, 3986–4001
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acs.jpca.5c00980
    Published April 24, 2025
    Copyright © 2025 American Chemical Society
    Request reuse permissions

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