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2009-02-05 - Article/Dans un journal avec peer-review - Anglais - 12 page(s)

De Leener C., Hennebicq E., Sancho Garcia J.C., Beljonne David , "Modeling the Dynamics of Chromophores in Conjugated Polymers: The Case of Poly(2-methoxy-5-(2’-ethylhexyl)oxy 1,4-phenylenevinylene) (MEH-PPV)" in Journal of Physical Chemistry B, 113, 5, 1311-1322

  • Edition : American Chemical Society, Washington (DC)
  • Codes CREF : Spectroscopie [électromagnétisme, optique, acoustique] (DI1255)
  • Unités de recherche UMONS : Chimie des matériaux nouveaux (S817)
  • Instituts UMONS : Institut de Recherche en Science et Ingénierie des Matériaux (Matériaux)
Texte intégral :

Abstract(s) :

(Anglais) By combining force-field approaches to quantum-chemical techniques, we have explored the influence of conformational changes on the nature of the lowest electronic excitations in model chains of poly(2-methoxy-5-(2'-ethylhexyl)oxy 1,4-phenylene vinylene) (MEH-PPV). The presence of conformational kinks yields a multichromophoric picture for the electronic excitations, where conjugated segments with an average length of approximately 8 repeat units are delineated by defects. This description applies to both isolated chains and to the bulk material, though very different dynamics are at play. Calculations on interacting polymer chains show that local fluctuations in the density give rise to chains that are on average more planar and thus appear as red sites. These results are discussed in light of recent single molecule spectroscopy data.

Notes :
  • (Anglais) Publié en ligne le 14 janvier 2009
Identifiants :
  • DOI : 10.1021/jp8029902