The dipolar endofullerene HF@C60

The cavity inside fullerenes provides a unique environment for the study of isolated atoms and molecules. We report the encapsulation of hydrogen fluoride inside C 60 using molecular surgery to give the endohedral fullerene HF@C 60 . The key synthetic step is the closure of the open fullerene cage w...

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Bibliographic Details
Published in:Nature chemistry 2016-10, Vol.8 (10), p.953-957
Main Authors: Krachmalnicoff, Andrea, Bounds, Richard, Mamone, Salvatore, Alom, Shamim, Concistrè, Maria, Meier, Benno, Kouřil, Karel, Light, Mark E., Johnson, Mark R., Rols, Stéphane, Horsewill, Anthony J., Shugai, Anna, Nagel, Urmas, Rõõm, Toomas, Carravetta, Marina, Levitt, Malcolm H., Whitby, Richard J.
Format: Article
Language:English
Subjects:
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140/131
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Analytical Chemistry
Biochemistry
Chemistry
Chemistry/Food Science
Fullerenes
Hydrogen fluoride
Infrared spectroscopy
Inorganic Chemistry
Neutrons
Organic Chemistry
Physical Chemistry
Sutures
Temperature
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Summary:The cavity inside fullerenes provides a unique environment for the study of isolated atoms and molecules. We report the encapsulation of hydrogen fluoride inside C 60 using molecular surgery to give the endohedral fullerene HF@C 60 . The key synthetic step is the closure of the open fullerene cage with the escape of HF minimized. The encapsulated HF molecule moves freely inside the cage and exhibits quantization of its translational and rotational degrees of freedom, as revealed by inelastic neutron scattering and infrared spectroscopy. The rotational and vibrational constants of the encapsulated HF molecules were found to be redshifted relative to free HF. The NMR spectra display a large 1 H– 19 F J coupling typical of an isolated species. The dipole moment of HF@C 60 was estimated from the temperature dependence of the dielectric constant at cryogenic temperatures and showed that the cage shields around 75% of the HF dipole. Hydrogen fluoride has been encapsulated in C 60 -fullerene using molecular surgery. The quantum rotor system has been studied by NMR and infrared spectroscopy as well as neutron scattering. The fullerene cage causes a small red-shift in the HF rotational and vibrational constants, and shields around 75% of its dipole.
ISSN:1755-4330
1755-4349
DOI:10.1038/nchem.2563