Aromaticity and electronic properties of Heterosuperbenzene (Heterohexabenzocoronene)

J Mol Model. 2007 Sep;13(9):1027-31. doi: 10.1007/s00894-007-0223-6. Epub 2007 Jul 17.

Abstract

A global electrophilicity parameter and the aromaticity of some heterocyclic polyaromatic hydrocarbons were evaluated on the basis of DFT calculations. The substitution of carbon atoms by nitrogen atoms dramatically changes the global electrophilicity of the molecules, with the fully substituted molecule being the most electrophilic with a reactivity very close to that of fullerene.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Chemical Phenomena
  • Chemistry, Physical
  • Computer Simulation
  • Models, Molecular
  • Polycyclic Aromatic Hydrocarbons / chemistry*
  • Quantum Theory

Substances

  • Polycyclic Aromatic Hydrocarbons
  • heterosuperbenzene