Finishing (off) the Klopman–Salem model: the importance of density polarization energy - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Theoretical Chemistry Accounts: Theory, Computation, and Modeling Année : 2023

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.
Fichier non déposé

Dates et versions

hal-04227348 , version 1 (09-10-2023)

Identifiants

Citer

Frédéric Guégan, Yanis Abid-Charef, Guillaume Hoffmann, Henry Chermette, Christophe Morell. Finishing (off) the Klopman–Salem model: the importance of density polarization energy. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2023, 142 (10), pp.104. ⟨10.1007/s00214-023-03040-6⟩. ⟨hal-04227348⟩
34 Consultations
1 Téléchargements

Altmetric

Partager

Gmail Mastodon Facebook X LinkedIn More