Unified outlook on molecule reactivity and chemical reactions

This article looks at chemical reactivity descriptors which, even before a reaction takes place, provide relevant chemical information about the selectivity of reaction partners and the ability of molecular systems to react with other chemical species.

Theoretical elements for characterizing chemical reactions are also given. It is shown how thermodynamic, kinetic and mechanism information can be obtained from reaction profiles. In particular, the reaction force is proposed as a basis for analyzing chemical reactions, in order to better understand reaction mechanisms and characterize the transition states that appear in chemical kinetics. In this context, we introduce reaction electron flow, which allows us to characterize, in great detail, the electronic activity that takes place during chemical processes. The theory is illustrated by a number of examples.