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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. [Figure not available: see fulltext.] [ABSTRACT FROM AUTHOR]

In our quest to explore molecules with chemically significant regions where the Fukui function is negative, we explored reactions where the frontier orbital that indicates the sites for electrophilic attack is not the highest occupied molecular orbital. The highest occupied molecular orbital (HOMO) controls the location of the regions where the Fukui function is negative, supporting the postulate that negative values of the Fukui function are associated with orbital relaxation effects and nodal surfaces of the frontier orbitals. Significant negative values for the condensed Fukui function, however, were not observed. [Figure not available: see fulltext.] [ABSTRACT FROM AUTHOR]

In this article, the authors focus on the conference XXXVII Congress of Theoretical Chemists of Latin Expression which was held in Riviera Maya, Mexico from December 4-9, 2009. They also mention that the conference consisted of 12 plenary lectures, 51 short oral communications, and two poster sessions. They acknowledge participants and sponsors of the conference for their contributions.