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2006-12-04 - Article/Dans un journal avec peer-review - Anglais - 5 page(s)

Dkhissi A., Brocorens Patrick , Lazzaroni Roberto , "Molecular Mechanics Study of the Influence of the Alkyl Substituents on the Packing of the Conjugated PEDOT Chains" in Chemical Physics Letters, 432, 1-3, 167-171

  • Edition : Elsevier Science, Amsterdam (The Netherlands)
  • Codes CREF : Chimie quantique (DI1321), Optique (DI1250)
  • 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) The solid state packing of neutral chains of the conjugated polymers is studied by theoretical simulations. The conjugated systems considered here are the pol(3,4-ethylenedioxythiophene (PEDOT) and their substituted PEDOT derivatives PEDOT-C10H21. The molecular mechanics calculations indicate that the polymers tend to form stable p stacks and indicate that the alkyl side groups freeze the conjugated segments and allow a good organization of PEDOT-C10H21 chains. This explains the increase of conductivity in these systems compared to un-substituted PEDOT. Finally, the introduction of one defect in region-regularity causes a steric hindrance, resulting in less order and less compact p-stacking.

Notes :
  • (Anglais) Publié en ligne le 13 octobre 2006
  • (Anglais) Lecture en ligne: http://www.sciencedirect.com/science?_ob=MImg&_imagekey=B6TFN-4M3R2BR-1-9&_cdi=5231&_user=532054&_pii=S000926140601503X&_origin=search&_coverDate=12%2F04%2F2006&_sk=995679998&view=c&wchp=dGLzVlz-zSkWb&md5=a808a10d2839b6a46a09833618150d63
Identifiants :
  • DOI : 10.1016/j.cplett.2006.10.015