Probing the interior of fullerenes by 3He NMR spectroscopy of endohedral 3He@C60 and 3He@C70

@article{Saunders1994ProbingTI,
  title={Probing the interior of fullerenes by 3He NMR spectroscopy of endohedral 3He@C60 and 3He@C70},
  author={M. Saunders and H. Jim{\'e}nez-V{\'a}zquez and R. J. Cross and S. Mroczkowski and D. Freedberg and F. Anet},
  journal={Nature},
  year={1994},
  volume={367},
  pages={256-258}
}
FULLERENES have internal cavities large enough to encapsulate atoms1,2. Recently, noble-gas atoms were introduced into about one in a million fullerene molecules3. It is now possible to achieve far greater yields of these noble-gas endohedral compounds4. Because 3He has a spin of 1/2 and is an excellent NMR nucleus5,6, it can be used as a probe for the magnetic shielding environment inside the fullerene cavity. This environment should reflect possible ring currents and hence the aromaticity in… Expand
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References

SHOWING 1-10 OF 28 REFERENCES
Endohedral energies and translation of fullerene-noble gas clusters G@Cn (G = helium, neon, argon, krypton and xenon; n = 60 and 70)
The structures and the nonbonded intermolecular interactions of the endohedral fullerene-noble gas clusters, G at Cn (G = He, Ne, Ar, Kr, and Xe; n = 60 and 70) are evaluated and calculated using theExpand
Icosahedral C60: an aromatic molecule with a vanishingly small ring current magnetic susceptibility
Smalley and co-workers1 have speculated that an icosahedral C60 molecule might have unusual magnetic properties. Here we report that the π-electron ring-current susceptibility of C60 is unusuallyExpand
Improved purification of C60 and formation of σ- and π-homoaromatic methano-bridged fullerenes by reaction with alkyl diazoacetates
A rapid and inexpensive method for the large-scale purification of C60 is the simple filtration of the toluenesoluble extract of commercial fullerene soot through a short plug of charcoal/silica gelExpand
Endohedral complexes: Atoms and ions inside the C60 cage
The results of ab initio electronic structure calculations on the C60 cage and its endohedral (‘‘inside‐the‐cage’’) complexes with F−, Ne, Na+, Mg2+, and Al3+ are presented. Placing the ions at theExpand
Experimental evidence for segregated ring currents in C60
The theoretical aspects of the magnetic susceptibility of C{sub 60} have been controversial. The most recent contribution, due to Pasquarello, claims that the 5-membered rings ofExpand
Ring currents in topologically complex molecules: Application to C60, C70, and their hexa-anions.
TLDR
A formulation within the London approximation of magnetic ring currents is applied to C60, C70, and their hexa-anions and it is found that knowledge of the ring currents provides a better understanding of their magnetic ring-current susceptibilities. Expand
Endohedral effect in inclusion complexes of the C60 cluster
An approximate theory of bonding in endohedral complexes that are formed by atoms, ions, and molecules trapped inside the C60 cage is formulated. It is found that the electrostatic potential at theExpand
Chemistry of the Fullerenes: The Manifestation of Strain in a Class of Continuous Aromatic Molecules
TLDR
Application of the wr-orbital axis vector theory to the geometries of structurally characterized organometallic derivatives of C60 and C70 shows that the reactivity exhibited by the fullerenes may be attributed to the relief of a combination of local and global strain energy. Expand
Atoms in carbon cages: the structure and properties of endohedral fullerenes
Encapsulating atoms or molecules inside fullerene cages could give rise to a myriad of novel molecules and materials. The existence of such species is now strongly supported by a growing body ofExpand
Icosahedral C60 revisited: An aromatic molecule with a vanishingly small ring current magnetic susceptibility
In a previous publication we conclude that: “Although planar aromatic hydrocarbons and graphite have provided appropriate points of analogy for the π-electron energy structure of C60, it is clearExpand
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