Squeezing formaldehyde into C60 fullerene
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...
| Main Authors: | , , , , , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2024-03-01
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| Series: | Nature Communications |
| Online Access: | https://doi.org/10.1038/s41467-024-46886-5 |
| _version_ | 1797247133062004736 |
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| author | 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 |
| author_facet | 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 |
| author_sort | Vijyesh K. Vyas |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-04-24T19:53:51Z |
| format | Article |
| id | doaj.art-6a5940fd03964202935337481b8b97fb |
| institution | Directory Open Access Journal |
| issn | 2041-1723 |
| language | English |
| last_indexed | 2024-04-24T19:53:51Z |
| publishDate | 2024-03-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Nature Communications |
| spelling | doaj.art-6a5940fd03964202935337481b8b97fb2024-03-24T12:25:49ZengNature PortfolioNature Communications2041-17232024-03-0115111110.1038/s41467-024-46886-5Squeezing formaldehyde into C60 fullereneVijyesh K. Vyas0George R. Bacanu1Murari Soundararajan2Elizabeth S. Marsden3Tanzeeha Jafari4Anna Shugai5Mark E. Light6Urmas Nagel7Toomas Rõõm8Malcolm H. Levitt9Richard J. Whitby10School of Chemistry, University of SouthamptonSchool of Chemistry, University of SouthamptonSchool of Chemistry, University of SouthamptonSchool of Chemistry, University of SouthamptonNational Institute of Chemical Physics and BiophysicsNational Institute of Chemical Physics and BiophysicsSchool of Chemistry, University of SouthamptonNational Institute of Chemical Physics and BiophysicsNational Institute of Chemical Physics and BiophysicsSchool of Chemistry, University of SouthamptonSchool of Chemistry, University of SouthamptonAbstract 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.https://doi.org/10.1038/s41467-024-46886-5 |
| spellingShingle | 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 Squeezing formaldehyde into C60 fullerene Nature Communications |
| title | Squeezing formaldehyde into C60 fullerene |
| title_full | Squeezing formaldehyde into C60 fullerene |
| title_fullStr | Squeezing formaldehyde into C60 fullerene |
| title_full_unstemmed | Squeezing formaldehyde into C60 fullerene |
| title_short | Squeezing formaldehyde into C60 fullerene |
| title_sort | squeezing formaldehyde into c60 fullerene |
| url | https://doi.org/10.1038/s41467-024-46886-5 |
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