Previous studies presented two independent models based on the equalization of electronegativity and on an alternative operative formula for the Fukui function. The current paper presents modifications to these models to obtain a new model for calculating the local energy derivatives (electronic chemical potential, local electronic hardness and local hypersoftness) and density (Fukui and dual descriptor indices) in natural bond orbitals for the study of chemical reactivity from the perspective of these orbitals (local electrophilicity and local maximum charge variation have also been deduced). We have radically changed the way of partitioning the electron density because the atomic model cannot distinguish between bonding and non‐bonding electron pairs, or between electrons with different types of bonds, however, this is possible with the model based on bond orbitals. In this respect, this model is ideal for organic reactions because of their correspondence with Lewis structures, which are simple but very useful for representing reaction mechanisms.
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