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Squeezing formaldehyde into C60 fullerene.
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.
Afiliación
  • Vyas VK; School of Chemistry, University of Southampton, SO17 1BJ, Southampton, UK.
  • Bacanu GR; School of Chemistry, University of Southampton, SO17 1BJ, Southampton, UK.
  • Soundararajan M; School of Chemistry, University of Southampton, SO17 1BJ, Southampton, UK.
  • Marsden ES; School of Chemistry, University of Southampton, SO17 1BJ, Southampton, UK.
  • Jafari T; National Institute of Chemical Physics and Biophysics, Akademia tee 23, 12618, Tallinn, Estonia.
  • Shugai A; Department of Cybernetics, Tallinn University of Technology, Ehitajate tee 5, 19086, Tallinn, Estonia.
  • Light ME; National Institute of Chemical Physics and Biophysics, Akademia tee 23, 12618, Tallinn, Estonia.
  • Nagel U; School of Chemistry, University of Southampton, SO17 1BJ, Southampton, UK.
  • Rõõm T; National Institute of Chemical Physics and Biophysics, Akademia tee 23, 12618, Tallinn, Estonia.
  • Levitt MH; National Institute of Chemical Physics and Biophysics, Akademia tee 23, 12618, Tallinn, Estonia. toomas.room@kbfi.ee.
  • Whitby RJ; School of Chemistry, University of Southampton, SO17 1BJ, Southampton, UK. mhl@soton.ac.uk.
Nat Commun ; 15(1): 2515, 2024 Mar 21.
Article en En | MEDLINE | ID: mdl-38514674
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.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Nat Commun Asunto de la revista: BIOLOGIA / CIENCIA Año: 2024 Tipo del documento: Article Pais de publicación: Reino Unido
Texto completo
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Nat Commun Asunto de la revista: BIOLOGIA / CIENCIA Año: 2024 Tipo del documento: Article Pais de publicación: Reino Unido