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Are Fullerenes and Silafullerenes Aromatic

The remarkable series of experiments by Kroto and coworkers124 leading to the discovery of the spheroidal Cgo Buckminsterfullerene and of larger carbon clusters, followed by [Pg.69]

Due to their large size, most theoretical studies on silafullerenes were carried out using relatively simple computational levels. The theoretical studies on Sigo conducted up to the end of 1991 were reviewed by Nagase61, and here we will summarize briefly only [Pg.69]

The dramatic developments in computer technology and, in particular, the development of density functional methods will enable one in the near future to repeat and extend the studies discussed below, using more accurate and reliable computational methods. The study of the magnetic properties of silafullerenes and the evaluation of the degree of their aromaticity is also a worthwhile field of exploration for the future. [Pg.70]

Optimization of the structure of Sigo without any symmetry restrictions, using a tight binding molecular dynamic technique, resulted in a C2h structure (116). This relaxed geometry is probably preferred over the 7h structure because it allows increased [Pg.70]

FIGURE 16. Various structures of SU, fullerene (112, Ih)137 stacked naphthalene (113, 2h)137 stacked benzene (114, C2v)137, fullerenes (115, C2v)138 and (166, C2h)140- Reproduced from Reference 137, Copyright (1993) by courtesy of Marcel Dekker Inc. and from References 138 and 140, Copyright (1994) with kind permission of Elsevier Science-NL, Sara Burgehartstraat 25, 1055 KV Amsterdam, The Netherlands [Pg.71]

The remarkable series of experiments by Kroto and coworkCTs leading to the discovery of the spheroidal Cgo Buckminsterfullerene and of larger carbon clusters, followed by the development by Kraschmer and coworkers of methods which enabled the synthesis of macroscopic amounts of Ceo, have stimulated an outburst of interest, both experimental and theoretical, in this class of compounds . The silicon analogues of Ceo and of larger carbon clusters have not been yet synthesized, but silicon clusters are currently of growing experimental and theoretical interest. [Pg.69]

FIGURE 16. Various structures of Sieo fullerene (112, stacked naphthalene (113, [Pg.71]


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