In pursuit of negative Fukui functions: molecules with very small band gaps Journal Articles uri icon

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  • A justification for the likely presence of negative Fukui functions in molecules with small band gaps is given, and a computational study performed to check whether molecules with small band gaps have negative Fukui functions to a chemically significant extent is reported. While regions with negative Fukui functions were observed, significantly negative values for the atom-condensed Fukui functions were not observed.


  • Echegaray, Eleonora
  • Rabi, Sandra
  • C├írdenas, Carlos
  • Zadeh, Farnaz Heidar
  • Rabi, Nataly
  • Lee, Sungmin
  • Anderson, James SM
  • Toro-Labbe, Alejandro
  • Ayers, Paul

publication date

  • March 2014