Edge modification of PAHs: The effect of embedded heterocycles on the aromaticity pattern

Rózsa Szucs, Pierre Antoine Bouit, Muriel Hissler, László Nyulászi

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The NICS(1) values of the dibenzo[fg,ij]pentaphene system with embedded heteroatoms in the five-membered ring were calculated to explore the effect of the different heteroelements on the local aromaticities of the eight constituting rings. The calculated NICS(1) values in general are in accordance with Clar's rule, while the local aromaticity in the five-membered ring correlates with that in the isolated rings. The NICS(1) aromaticities of the embedded six-membered ring span a nearly 10 ppm range with the variation of the heteroelement, correlating with the aromaticity of the neighbouring five-membered ring.

Original languageEnglish
Pages (from-to)1351-1357
Number of pages7
JournalStructural Chemistry
Issue number5-6
Publication statusPublished - Dec 1 2015



  • DFT calculations
  • Dibenzo[fg,ij]pentaphenes
  • Local aromaticity
  • NICS(1)

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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