title: Conformational effects on excitation transport along conjugated polymer chains.
abstract: The dynamics of energy transport along rigid rod conjugated polymer--poly(p-phenylenebutadyine)--chains is modeled with a special emphasis on the role of conformational disorder. A simple random growth algorithm based on torsion potentials with increasing stiffness yields polymer chains with increasing degree of conjugation and narrower energetic distributions. Despite the fact that the average hopping rate between two subunits is reduced (because the decrease in electronic coupling overwhelms the increase in spectral overlap), a more efficient excitation motion along chains with longer conjugated segments is predicted, in good agreement with recent experiments. This points to the central role of conformational disorder on intrachain energy diffusion in conjugated polymers.
authors.affiliation: Laboratory for Chemistry of Novel Materials, University of Mons-Hainaut, Place du Parc 20, 7000 Mons, Belgium.
authors.forename: Bernard
authors.initials: B
authors.lastname: Van Averbeke
authors.forename: David
authors.initials: D
authors.lastname: Beljonne
mesh_terms: D000465:Algorithms; D004735:Energy Transfer; D008968:Molecular Conformation; D011108:Polymers / Q000737:chemistry*
chemical_list: D011108:Polymers