Unraveling chemical reactivity is very important in the field of chemical synthesis. Among theoretical chemistry procedures, conceptual DFT and QTAIM based methodologies are the two main theoretical approaches to address the study of chemical reactivity since is generally regarded as a consequence of the electronic density distribution within the molecule and chemical interactions, which nowadays we know could be studied far from our known conception of a chemical bond. A theoretical study of isatoic anhydride (ISA) and a series of substituted derivatives, and the consequent influence on the reactivity, was conducted under a QTAIM approach. The Bond Critical Points (BCP) space allowed to build a model where the statistical variability of the similarity measure and the corresponding Hammett constant were compared. The results agree with previous experimental results.

Local reactivity of isatoic anhydride applying quantum molecular similarity

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