https://creativecommons.org/licenses/by/4.0/Pedro Zamora YatesKlaus Bieger2025-10-102025-10-10202514220067; 16616596https://hdl.handle.net/20.500.12740/23480Fukui functions are related to electron densities, and their interpretation permits the determination of reactivity of atomic centres. However, negative values cannot be interpreted by an “electron density based” model and represent a phenomenon that has been little investigated and understood. Previous works in the literature suggest that they are related to nodes in the wave function. In our investigations we can relate negative values to nitro groups and their position on aromatic systems, as it is a moiety with HOMO electron densities close to “0” related to “electron attracting” groups. This work can help us understand and predict this phenomenon and the associated chemical reactivities. We also pay attention to the influence of the nitro group angle vs. the aromatic ring. © 2025 Elsevier B.V., All rights reserved.openAccessCHEMICAL REACTIVITYDENSITY FUNCTIONAL THEORY (DFT)NEGATIVE FUKUI FUNCTIONNITRO GROUPSHYDROCARBONS, AROMATICNITRO COMPOUNDSNITRO DERIVATIVEAROMATIC HYDROCARBONARTICLECHEMICAL MODIFICATIONCHEMICAL STRUCTUREDENSITY FUNCTIONAL THEORYELECTRON TRANSPORTFUKUI FUNCTIONCHEMICAL MODELCHEMISTRYELECTRONELECTRONSMODELS, CHEMICALArtículo https://doi.org/10.3390/ijms26010319