Topic
Fullerene
About: Fullerene is a research topic. Over the lifetime, 12723 publications have been published within this topic receiving 359173 citations.
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TL;DR: It is suggested that local aromaticity plays a determining role in the reactivity of EMFs, which can be used as a criterion for understanding and predicting the regioselectivity of different reactions such as Diels-Alder cycloadditions or Bingel-Hirsch reactions.
Abstract: The encapsulation of metal clusters in endohedral metallofullerenes (EMFs) takes place in cages that in most cases are far from being the most stable isomer in the corresponding hollow fullerenes. There exist several possible explanations for the choice of the hosting cages in EMFs, although the final reasons are actually not totally well understood. Moreover, the reactivity and regioselectivity of (endohedral metallo)fullerenes have in the past decade been shown to be generally dependent on a number of factors, such as the size of the fullerene cage, the type of cluster that is being encapsulated, and the number of electrons that are transferred formally from the cluster to the fullerene cage. Different rationalizations of the observed trends had been proposed, based on bond lengths, pyramidalization angles, shape and energies of (un)occupied orbitals, deformation energies of the cages, or separation distances between the pentagon rings. Recently, in our group we proposed that the quest for the maximum aromaticity (maximum aromaticity criterion) determines the most suitable hosting carbon cage for a given metallic cluster (i.e. EMF stabilization), including those cases where the IPR rule is not fulfilled. Moreover, we suggested that local aromaticity plays a determining role in the reactivity of EMFs, which can be used as a criterion for understanding and predicting the regioselectivity of different reactions such as Diels–Alder cycloadditions or Bingel–Hirsch reactions. This review highlights different aspects of the aromaticity of fullerenes and EMFs, starting from how this can be measured and ending by how it can be used to rationalize and predict their molecular structure and reactivity.
93 citations
TL;DR: In this article, structures and energies for C 36 -based fullerenes, hydrides, oligomers and solids are calculated at the DFTB level for C 6 v broken symmetry, a small HOMO-LUMO gap and can gain or lose up to six electrons.
93 citations
93 citations
TL;DR: In this paper, it is shown that carbon nanotori, perforated fullerenes and nanoporous graphitic structures, exhibiting negative Gaussian curvature introduced by the presence of nonhexagonal rings, behave as strong paramagnets experiencing large magnetic moments when an external magnetic field is applied.
93 citations
TL;DR: In this article, a systematic study of the structures of large carbon fullerenes ranging from C 60 to C 94 was performed, where the topological networks for candidate structures were generated using an efficient cage network generation scheme.
93 citations