title: In pursuit of negative Fukui functions: molecules with very small band gaps.
abstract: 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.
authors.affiliation: Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario, Canada.
authors.forename: Eleonora
authors.initials: E
authors.lastname: Echegaray
authors.forename: Sandra
authors.initials: S
authors.lastname: Rabi
authors.forename: Carlos
authors.initials: C
authors.lastname: Cárdenas
authors.forename: Farnaz Heidar
authors.initials: FH
authors.lastname: Zadeh
authors.forename: Nataly
authors.initials: N
authors.lastname: Rabi
authors.forename: Sungmin
authors.initials: S
authors.lastname: Lee
authors.forename: James S M
authors.initials: JS
authors.lastname: Anderson
authors.forename: Alejandro
authors.initials: A
authors.lastname: Toro-Labbe
authors.forename: Paul W
authors.initials: PW
authors.lastname: Ayers
mesh_terms: D000465:Algorithms; D004583:Electrons; D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure; D009930:Organic Chemicals / Q000737:chemistry*; D010084:Oxidation-Reduction
chemical_list: D009930:Organic Chemicals