Effect of fluorination on the electronic structure and optical excitations of pi-conjugated molecules.
Fluorination of pi-conjugated organic molecules is a strategy to obtain possible n-type conducting and air-stable materials due to the lowering of the frontier molecular orbitals (MOs) by the high electronegativity of fluorine. Nevertheless, the resulting optical gaps may be widened or narrowed, depending on the molecular backbone and/or the number and position of the fluorine atoms. The authors have performed time-dependent density functional theory calculations to address the subtle influence of fluorine substitution on the absolute MO energies and the subsequent impact on the optical transitions in homologous conjugated oligomers based on thiophene and acene units.
Milián Medina
Begoña
B
Laboratory for Chemistry of Novel Materials, Center for Research in Molecular Electronics and Photonics, University of Mons-Hainaut, 7000 Mons, Belgium.
Beljonne
David
D
Egelhaaf
Hans-Joachim
HJ
Gierschner
Johannes
J