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According to that stimulating opportunities, we decided to investigate, by means of state-of-the-art DFT calculations and Baders Quantum Theory of Atoms In Molecules analyses, two families of chelating agents (catechols and salicylic acids with different substituents, Fig.1 and Fig.2) which are well known to show high affinity toward Al(III) 4 The goal was to set-up a theoretical approach that fits well with the available experimental data, and then to apply it against promising metal chelators, in order to characterize the nature of their interaction with Al(III) and to unveil the effect of different substituents toward the modulation of the binding affinity

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