ArticleNature chemistry2015
Cage connectivity and frontier π orbitals govern the relative stability of charged fullerene isomers.
Article in Nature chemistry, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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6 citing papers in PubMed, 54 citations in OpenAlex.
- Autodesmotic reactions for general strain energy evaluation in polycyclic aromatic nanocarbons.Communications chemistry · 2025Article
- Self-driven carbon atom implantation into fullerene embedding metal-carbon cluster.Proceedings of the National Academy of Sciences of the United States of America · 2022Article
- Modification of boron nitride nanocages by titanium doping results unexpectedly in exohedral complexes.Nature communications · 2019Article
- Comparing Empty and Filled Fullerene Cages with High-Resolution Trapped Ion Mobility Spectrometry.Journal of the American Society for Mass Spectrometry · 2019Article
- Rationalizing the relative abundances of trimetallic nitride template-based endohedral metallofullerenes from aromaticity measures.Chemical communications (Cambridge, England) · 2017Article
- Fullerene stability: One rule for the electron-rich...Nature chemistry · 2015Article
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Authors and funding
4 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Fullerene anions and cations have unique structural, electronic, magnetic and chemical properties that make them substantially different from neutral fullerenes. Although much theoretical effort has been devoted to characterizing and predicting their properties, this has been limited to a fraction of isomeric forms, mostly for fullerene anions, and has practically ignored fullerene cations. Here we show that the concepts of cage connectivity and frontier π orbitals allow one to understand the relative stability of charged fullerene isomers without performing elaborate quantum chemistry calculations. The latter is not a trivial matter, as the number of possible isomers for a medium-sized fullerene is many more than 100,000. The model correctly predicts the structures observed experimentally and explains why the isolated pentagon rule is often violated for fullerene anions, but the opposite is found for fullerene cations. These predictions are relevant in fields as diverse as astrophysics, electrochemistry and supramolecular chemistry.
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