Triangle Scandium Cluster Imprisoned in a Fullerene Cage

“…119 The MEM/ Rietveld analysis showed that three Sc atoms were encaged inside a C 3v isomer of C 82 as a trimer. 120 In contrast, theoretical calculations pointed out that three Sc atoms are not encaged as a trimer and the C 3v endohedral structure determined by MEM/ Rietveld analysis does not correspond to an energy minimum; encapsulation of three Sc atoms inside another C 3v or non-IPR isomers of C 82 is energetically more favorable. 121 13 C NMR spectroscopy provides important structural information.…”

mentioning

confidence: 93%

Theory and Calculations of Molecules Containing Heavier Main Group Elements and Fullerenes Encaging Transition Metals: Interplay with Experiment

Nagase

2013

Bulletin of the Chemical Society of Japan

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From a fundamental perspective, it is explained why the heavier main group elements provide bonds, structures, and reactions that differ from those provided by the second row elements represented by carbon, together with recent topics including transition metals. For endohedral metallofullerenes, it is explained how the cage structures, metal positions and motion, and unique properties, which are necessary for functionalization and applied investigations, are predicted and determined. The importance of close interplay between theoretical calculations and experiment is emphasized to develop new molecules and reactions using the characteristics of elements.

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“…ESR spectroscopy reveals an appreciably larger linewidth for Sc 3 jump-like motion of the scandium atoms inside the cage, 5 to a rotation of the Sc 3 -triangle 6 and to a dynamic distortion of the triangle. 7 Recently a synchrotron powder diffraction measurement has been published, 8 which identifies the scandium trimer at an off-center position, as shown in Fig. 1, with a closest Sc-C distance of 0.252 nm.…”

Section: Introductionmentioning

confidence: 99%

“…10 According to the suggested structure, the scandium trimer is shifted by about 0.085 nm along the symmetry axis from the center to the narrower part of the cage. 8 However, a large Sc-Sc distance due to Coulomb repulsion should lead to a preferential residence in the wider part of the fullerene.…”

Section: Introductionmentioning

confidence: 99%

W- and X-band EPR investigation of Sc3@C82

et al. 2005

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Sc3@C82 has been investigated by X- and W-band EPR. The isotropic and anisotropic hyperfine interaction between the electron spin and the 45Sc nuclei of the Sc3-triangle was evaluated. In addition, a statistical model analyzing the 13C hyperfine coupling of the C82 cage is applied and its consequences for the charge transfer are discussed. The observed EPR line broadening with decreasing temperature was modeled with a simple exchange model, which considers the molecular motion of the Sc3-triangle inside the C82 cage. This allowed the estimation of the linewidth contributions of the hyperfine- and g-anisotropies as well as the temperature dependence of the exchange rate, which increases rapidly with temperature and follows an exponential law.

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Triangle Scandium Cluster Imprisoned in a Fullerene Cage

Cited by 123 publications

References 26 publications

Renormalized molecular levels in aSc3N@C80molecular electronic device

Renormalized molecular levels in aSc3N@C80molecular electronic device

Theory and Calculations of Molecules Containing Heavier Main Group Elements and Fullerenes Encaging Transition Metals: Interplay with Experiment

W- and X-band EPR investigation of Sc3@C82

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