Squeezing formaldehyde into C 60 fullerene

The cavity inside fullerene C provides a highly symmetric and inert environment for housing atoms and small molecules. Here we report the encapsulation of formaldehyde inside C by molecular surgery, yielding the supermolecular complex CH O@C , despite the 4.4 Å van der Waals length of CH O exceeding...

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Bibliographic Details
Published in:Nature communications 2024-03, Vol.15 (1), p.2515
Main Authors: Vyas, Vijyesh K, Bacanu, George R, Soundararajan, Murari, Marsden, Elizabeth S, Jafari, Tanzeeha, Shugai, Anna, Light, Mark E, Nagel, Urmas, Rõõm, Toomas, Levitt, Malcolm H, Whitby, Richard J
Format: Article
Language:English
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Summary:The cavity inside fullerene C provides a highly symmetric and inert environment for housing atoms and small molecules. Here we report the encapsulation of formaldehyde inside C by molecular surgery, yielding the supermolecular complex CH O@C , despite the 4.4 Å van der Waals length of CH O exceeding the 3.7 Å internal diameter of C . The presence of CH O 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 C 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.
ISSN:2041-1723