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2013 | 11 | 4 | 527-534
Tytuł artykułu

Fullerenes patched by flowers

Treść / Zawartość
Warianty tytułu
Języki publikacji
EN
Abstrakty
EN
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. [...]
Słowa kluczowe
Wydawca
Czasopismo
Rocznik
Tom
11
Numer
4
Strony
527-534
Opis fizyczny
Daty
wydano
2013-04-01
online
2013-01-23
Twórcy
autor
  • 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 , diudea@gmail.com
  • Department of Physical Chemistry, Collegium Medicum, Nicolaus Copernicus University, 85-950, Bydgoszcz, Poland
  • Institute of Physics, University of Szczecin, 70-451, Szczecin, Poland
Bibliografia
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Typ dokumentu
Bibliografia
Identyfikatory
Identyfikator YADDA
bwmeta1.element.-psjd-doi-10_2478_s11532-012-0191-2
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