Artículos de revistas
In pursuit of negative Fukui functions: Molecules with very small band gaps
Fecha
2014Registro en:
Journal of Molecular Modeling, Volumen 20, Issue 3, 2018,
09485023
16102940
10.1007/s00894-014-2162-3
Autor
Echegaray, Eleonora
Rabi, Sandra
Cárdenas, Carlos
Zadeh, Farnaz Heidar
Rabi, Nataly
Lee, Sungmin
Anderson, James S.
Toro Labbé, Alejandro
Ayers, Paul W.
Institución
Resumen
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. © 2014 Springer-Verlag.