Squeezing formaldehyde into C60 fullerene

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 () and Richard J. Whitby ()
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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
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

Nature Communications, 2024, vol. 15, issue 1, 1-11

Abstract: 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.

Date: 2024
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DOI: 10.1038/s41467-024-46886-5

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