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Symmetry-breaking in the endofullerene H2O@C60 revealed in the quantum dynamics of ortho and para-water: a neutron scattering investigation

Goh, Kelvin S.K.; Jimenez-Ruiz, Monica; Johnson, Mark R.; Rols, Stephane; Ollivier, Jacques; Denning, Mark S.; Mamone, Salvatore; Levitt, Malcolm H.; Lei, Xuegong; Li, Yongjun; Turro, Nicholas J.; Murata, Yasujiro; Horsewill, Anthony J.

Authors

Kelvin S.K. Goh

Monica Jimenez-Ruiz

Mark R. Johnson

Stephane Rols

Jacques Ollivier

Mark S. Denning

Salvatore Mamone S.Mamone@soton.ac.uk

Malcolm H. Levitt mhl@soton.ac.uk

Xuegong Lei

Yongjun Li

Nicholas J. Turro

Yasujiro Murata

Anthony J. Horsewill a.horsewill@nottingham.ac.uk



Abstract

Inelastic neutron scattering (INS) has been employed to investigate the quantum dynamics of water molecules permanently entrapped inside the cages of C60 fullerene molecules. This study of the supramolecular complex, H2O@C60, provides the unique opportunity to study isolated water molecules in a highly symmetric environment. Free from strong interactions, the water molecule has a high degree of rotational freedom enabling its nuclear spin isomers, ortho-H2O and para-H2O to be separately identified and studied. The INS technique mediates transitions between the ortho and para spin isomers and using three INS spectrometers, the rotational levels of H2O have been investigated, correlating well with the known levels in gaseous water. The slow process of nuclear spin conversion between ortho-H2O and para-H2O is revealed in the time dependence of the INS peak intensities over periods of many hours. Of particular interest to this study is the observed splitting of the ground state of ortho-H2O, raising the three-fold degeneracy into two states with degeneracy 2 and 1 respectively. This is attributed to a symmetry-breaking interaction of the water environment.

Journal Article Type Article
Publication Date Jan 1, 2014
Journal Physical Chemistry Chemical Physics
Print ISSN 1463-9076
Electronic ISSN 1463-9076
Publisher Royal Society of Chemistry
Peer Reviewed Peer Reviewed
Volume 16
Issue 39
APA6 Citation Goh, K. S., Jimenez-Ruiz, M., Johnson, M. R., Rols, S., Ollivier, J., Denning, M. S., …Horsewill, A. J. (2014). Symmetry-breaking in the endofullerene H2O@C60 revealed in the quantum dynamics of ortho and para-water: a neutron scattering investigation. Physical Chemistry Chemical Physics, 16(39), doi:10.1039/c4cp03272a
DOI https://doi.org/10.1039/c4cp03272a
Keywords NUCLEAR-MAGNETIC-RESONANCE; MOLECULAR-HYDROGEN; FULLERENE C-60; SPECTROSCOPY Nuclear-magnetic resonance; molecular-hydrogen
Publisher URL http://pubs.rsc.org/en/Content/ArticleLanding/2014/CP/C4CP03272A
Copyright Statement Copyright information regarding this work can be found at the following address: http://eprints.nottingh.../end_user_agreement.pdf

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Copyright Statement
Copyright information regarding this work can be found at the following address: http://eprints.nottingham.ac.uk/end_user_agreement.pdf





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