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Mass-Correlated High-Resolution Spectra and the Structure of Benzene

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Download Hi-Res ImageDownload to MS-PowerPointCite This:J. Phys. Chem. Lett. 2022, 13, 35, 8278-8283
    Physical Insights into Materials and Molecular Properties

    Mass-Correlated High-Resolution Spectra and the Structure of Benzene
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    The Journal of Physical Chemistry Letters

    Cite this: J. Phys. Chem. Lett. 2022, 13, 35, 8278–8283
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    https://doi.org/10.1021/acs.jpclett.2c02035
    Published August 29, 2022
    Copyright © 2022 American Chemical Society
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    Abstract

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    Mass-correlated rotational alignment spectroscopy resolved the rotational Raman spectra for 5 benzene isotopologues with unprecedented resolution. 13-C isotopologues were characterized at natural abundance. Fitted rotational constants allowed the analysis of effective and equilibrium bond lengths for benzene with sub-mÅ uncertainties. We found that previously reported experimental structures were wrong by multiple mÅ, due to unrecognized H/D isotope effects. Our results also refute recent experimental and theoretical literature claims of identical effective C–H and C–D bond lengths in benzene and reveal an isotope effect similar to that in other small molecules.

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    Supporting Information

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    The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.jpclett.2c02035.

    • Description of data analysis, fitting of rotational constants, structure analysis, and theoretical calculations (PDF)

    • List of assigned lines in rotational Raman spectra (PDF)

    • Python script for molecular structure fitting (TXT)

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    Cited By

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    This article is cited by 6 publications.

    1. Zhan Shi, Licheng Lu, Ping Lu. Pd/C-Catalyzed Stereoselective Arene Hydrogenation of Benzocyclobutenes Enabled by π-Bond Localization. Organic Letters 2024, 26 (25) , 5353-5357. https://doi.org/10.1021/acs.orglett.4c01737
    2. Brian J. Esselman, Maria A. Zdanovskaia, Andrew N. Owen, John F. Stanton, R. Claude Woods, Robert J. McMahon. Precise Equilibrium Structure of Benzene. Journal of the American Chemical Society 2023, 145 (40) , 21785-21797. https://doi.org/10.1021/jacs.3c03109
    3. Kenta Mizuse, Koyomi Takano, Eri Kakizaki, Yuya Tobata, Yasuhiro Ohshima. Time-Domain Rotational Raman Spectroscopy of the Ethylene Dimer and Trimer by Coulomb Explosion Imaging of Rotational Wave Packets. The Journal of Physical Chemistry A 2023, 127 (22) , 4848-4855. https://doi.org/10.1021/acs.jpca.3c02149
    4. Samruddhi Gaikwad, Marek W. Urban. Ring-and-Lock Interactions in Self-Healable Styrenic Copolymers. Journal of the American Chemical Society 2023, 145 (17) , 9693-9699. https://doi.org/10.1021/jacs.3c01199
    5. Taro Udagawa, Hikaru Tanaka, Tsuneo Hirano, Kazuaki Kuwahata, Masanori Tachikawa, Masaaki Baba, Umpei Nagashima. Direct Elucidation of the Vibrationally Averaged Structure of Benzene: A Path Integral Molecular Dynamics Study. The Journal of Physical Chemistry A 2023, 127 (4) , 894-901. https://doi.org/10.1021/acs.jpca.2c07197
    6. Thomas Schultz, In Heo, Jong Chan Lee, Begüm Rukiye Özer. Molecular-beam spectroscopy with an infinite interferometer: spectroscopic resolution and accuracy. Journal of the Korean Physical Society 2023, 333 https://doi.org/10.1007/s40042-023-00773-2
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    The Journal of Physical Chemistry Letters

    Cite this: J. Phys. Chem. Lett. 2022, 13, 35, 8278–8283
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acs.jpclett.2c02035
    Published August 29, 2022
    Copyright © 2022 American Chemical Society
    Request reuse permissions

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