Abstract
The reactivity of 4-Chloro-7-nitrobenzofurazan (NBD-Cl) with a serie of nucleophiles (4-substituted phenols) has been investigated using Density Functional Theory (DFT) and interpreted using chemical reactivity descriptors. A good correlation between chemical descriptors, such as Ionisation Potential and nucleophilicity, and reaction rates was found for 4-substituted phenols. To get further insights on the mechanism, the transition state corresponding to the rate determining step was characterized for each reaction and the barrier heights related to the experimental reaction rates and the computed chemical descriptors.
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