Unraveling charge transfer processes with the quantum theory of atoms-in-molecules

Vincent Tognetti (1) , Laurent Joubert (1)

1 COBRA - Chimie Organique et Bioorganique : Réactivité et Analyse

In this paper, we intend to show how the quantum theory of atoms-in-molecules can be universally used to investigate charge (electronic or protonic) transfers occurring either at the ground or excited states. Indeed, this theory based on the electron density will be shown to provide useful tools to evaluate not only charge transfer amounts and distances, but also polarization changes and energy variations in terms of atomic and functional groups contributions. The complementarity of these topological descriptors will be notably illustrated on simple representative examples, which can be straightforwardly extended to more “real life” systems.

Mots clés: Energy decomposition; Dipole moment; Polarization; Ground and excited states; Charge transfer; Quantum theory of atoms in molecules (QTAIM); Proton transfer

Domaines: Chimie

Vincent Tognetti, Laurent Joubert. Unraveling charge transfer processes with the quantum theory of atoms-in-molecules. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2016, 135 (5), pp.124. ⟨10.1007/s00214-016-1873-1⟩. ⟨hal-02046243⟩