Conclusion

We presented chemical reactivity descriptors and showed that they provide crucial chemical information about the selectivity of reaction partners and the ability of molecular systems to react with other chemical species. Reactivity has been shown to operate at different levels. Global reactivity is described by global properties such as chemical potential and/or hardness, while local reactivity, linked to the concept of selectivity in chemistry, is better characterized by local properties such as Fukui functions or the dual descriptor of reactivity and selectivity. Particular attention has been paid to the reactivity principles that define the conceptual framework and enable a chemical interpretation of the appropriate or inappropriate use of the various chemical reactivity descriptors.

The problem of characterizing chemical reactions was discussed, and it was shown...