Fullerene Anions of Different Sizes and Shapes:  A 13C NMR and Density-Functional Study

A combined experimental and theoretical study was conducted on numerous higher fullerene anions with different sizes and shapes, C76-D 2, C78-C 2 v , C78-D 3, C84-D 2, and C84-D 2 d . The corresponding fullerenes were reduced by lithium metal to diamagnetic multiply charged anions. The centers of gr...

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Bibliographic Details
Published in:Journal of organic chemistry 2003-06, Vol.68 (12), p.4850-4854
Main Authors: Sternfeld, Tamar, Thilgen, Carlo, Chen, Zhongfang, Siefken, Siefke, Schleyer, Paul von Ragué, Thiel, Walter, Diederich, François, Rabinovitz, Mordecai
Format: Article
Language:English
Subjects:
Cross-disciplinary physics: materials science
rheology
Exact sciences and technology
Fullerenes and related materials
diamonds, graphite
Materials science
Physics
Specific materials
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Summary:A combined experimental and theoretical study was conducted on numerous higher fullerene anions with different sizes and shapes, C76-D 2, C78-C 2 v , C78-D 3, C84-D 2, and C84-D 2 d . The corresponding fullerenes were reduced by lithium metal to diamagnetic multiply charged anions. The centers of gravity of the 13C NMR spectra of all the multiply charged anions were deshielded, relative to those of the neutral fullerenes. The results of density functional (DFT) computations of the 13C NMR spectra and the molecular orbitals (MOs) of possible polyanion reduction products suggest that hexaanions were the species formed.
ISSN:0022-3263
1520-6904
DOI:10.1021/jo030106n