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2014 | 12 | 1 | 90-97

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Fullerenes patched by flowers with octagonal core


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The aromatic character of three different flowers of general formula [n:(p i,p j)n/2], namely [8:(5,7)4], [8:(6,6)4] and [8:(5,6)4], has been evaluated by means of geometric (HOMA index), energetic (heats of formation) and magnetic criteria (NICS index, exaltation of magnetic susceptibility). Also, the reactivity descriptors within the DFT approach -absolute hardness, electrophilicity, Fukui functions - have been computed. All the different methods used for estimating the aromaticity led to a unitary conclusion. Two fullerene structures, patched by the most stable 8-Sumanene flower, have been designed and evaluated by means of ab initio computations [...]










Physical description


1 - 1 - 2014
27 - 10 - 2013


  • University of Medicine and Pharmacy “Victor Babeş” Timisoara, Faculty of Pharmacy, Eftimie Murgu Square 2, 300041, Timişoara, 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, Kurpińskiego 5, 85-950, Bydgoszcz, Poland
  • Institute of Physics, University of Szczecin, Szczecin, Poland


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