Finishing (off) the Klopman–Salem model: the importance of density polarization energy
Résumé
In this paper, the Klopman-Salem model developed in the 1960s is completed within the paradigm of conceptual DFT. The Klopman-Salem model states that a chemical reaction is either controlled by charge-charge interaction (electrostatic control) or by charge transfer (so-called covalent control). It is shown that a third kind of interaction, initially overlooked, can play an important role, namely, density polarization. Thus, a local function characterizing the polarization is put forward illustrated by some examples in which polarization seems to control chemical selectivity.