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Squeezing formaldehyde into C60 fullerene

Author

Listed:
  • Vijyesh K. Vyas

    (University of Southampton)

  • George R. Bacanu

    (University of Southampton)

  • Murari Soundararajan

    (University of Southampton)

  • Elizabeth S. Marsden

    (University of Southampton)

  • Tanzeeha Jafari

    (National Institute of Chemical Physics and Biophysics
    Tallinn University of Technology)

  • Anna Shugai

    (National Institute of Chemical Physics and Biophysics)

  • Mark E. Light

    (University of Southampton)

  • Urmas Nagel

    (National Institute of Chemical Physics and Biophysics)

  • Toomas Rõõm

    (National Institute of Chemical Physics and Biophysics)

  • Malcolm H. Levitt

    (University of Southampton)

  • Richard J. Whitby

    (University of Southampton)

Abstract

The cavity inside fullerene C60 provides a highly symmetric and inert environment for housing atoms and small molecules. Here we report the encapsulation of formaldehyde inside C60 by molecular surgery, yielding the supermolecular complex CH2O@C60, despite the 4.4 Å van der Waals length of CH2O exceeding the 3.7 Å internal diameter of C60. The presence of CH2O significantly reduces the cage HOMO-LUMO gap. Nuclear spin-spin couplings are observed between the fullerene host and the formaldehyde guest. The rapid spin-lattice relaxation of the formaldehyde 13C nuclei is attributed to a dominant spin-rotation mechanism. Despite being squeezed so tightly, the encapsulated formaldehyde molecules rotate freely about their long axes even at cryogenic temperatures, allowing observation of the ortho-to-para spin isomer conversion by infrared spectroscopy. The particle in a box nature of the system is demonstrated by the observation of two quantised translational modes in the cryogenic THz spectra.

Suggested Citation

  • Vijyesh K. Vyas & George R. Bacanu & Murari Soundararajan & Elizabeth S. Marsden & Tanzeeha Jafari & Anna Shugai & Mark E. Light & Urmas Nagel & Toomas Rõõm & Malcolm H. Levitt & Richard J. Whitby, 2024. "Squeezing formaldehyde into C60 fullerene," Nature Communications, Nature, vol. 15(1), pages 1-11, December.
    • Handle: RePEc:nat:natcom:v:15:y:2024:i:1:d:10.1038_s41467-024-46886-5
    DOI: 10.1038/s41467-024-46886-5
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