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2013 | 11 | 4 | 527-534
Article title

Fullerenes patched by flowers

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Stability measures, such as the total energy and the HOMO-LUMO gap, calculated at the Hartree-Fock and DFT levels of theory, and the aromatic character of five circulenes/flowers with a hexagonal core and petals consisting of 5-, 6- and 7-membered rings are investigated. Geometric (HOMA) and magnetic (NICS) criteria are used to estimate the local aromatic character of every ring of the investigated circulenes. The local aromaticity of the coronene and sumanene patches in two tetrahedrally spanned fullerenes were calculated and compared with the HOMA and NICS values of the corresponding isolated circulenes. [...]
Physical description
1 - 4 - 2013
23 - 1 - 2013
  • National Institute for Research and Development in Electrochemistry and Condensed Matter, 300569, Timisoara, Romania
  • Faculty of Industrial Chemistry and Environmental Engineering, University “POLITEHNICA” of Timisoara, 300006, Timisoara, Romania
  • Faculty of Chemistry and Chemical Engineering, “Babes-Bolyai” University, 400028, Cluj, Romania
  • Department of Physical Chemistry, Collegium Medicum, Nicolaus Copernicus University, 85-950, Bydgoszcz, Poland
  • Institute of Physics, University of Szczecin, 70-451, Szczecin, Poland
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