Echegaray Eleonora, Rabi Sandra, Cárdenas Carlos, Zadeh Farnaz Heidar, Rabi Nataly, Lee Sungmin, Anderson James S M, Toro-Labbe Alejandro, Ayers Paul W
Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario, Canada.
J Mol Model. 2014 Mar;20(3):2162. doi: 10.1007/s00894-014-2162-3. Epub 2014 Feb 28.
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.
给出了具有小带隙的分子中可能存在负福井函数的理由，并报告了一项计算研究，以检查具有小带隙的分子在化学上是否在显著程度上具有负福井函数。虽然观察到了具有负福井函数的区域，但未观察到原子凝聚福井函数的显著负值。
