Dipole moments of conjugated donor–acceptor substituted systems: calculations vs. experiments

Vladimir Lokshin (1) , Mark Sigalov (2) , Nina Larina (1) , Vladimir Khodorkovsky (1)

1 CINaM - Centre Interdisciplinaire de Nanoscience de Marseille
2 BGU - Ben-Gurion University of the Negev

B3LYP functional can reproduce the experimental dipole moments of conjugated organic molecules with high accuracy.

Domaines: Chimie

Vladimir Lokshin, Mark Sigalov, Nina Larina, Vladimir Khodorkovsky. Dipole moments of conjugated donor–acceptor substituted systems: calculations vs. experiments. RSC Advances, 2021, 11 (2), pp.934-945. ⟨10.1039/d0ra10182f⟩. ⟨hal-03426413⟩