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2005-06-27 - Article/Dans un journal avec peer-review - Anglais - 7 page(s)

Risko C., Zojer E., Brocorens Patrick , Marder S.R., Brédas Jean-Luc , "Bis-aryl Substituted Dioxaborines as Electron-Transport Materials: A Comparative Density Functional Theory Investigation with Oxadiazoles and Siloles" in Chemical Physics, 313, 1-3, 151-157

  • 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) We report on a detailed quantum-chemical comparison of the electronic structures, vertical electron affinities, and intramolecular reorganization energies for bis-aryl substituted dioxaborine, oxadiazole, and silole derivatives. The results indicate that the HOMO and LUMO energies of the substituted compounds can be tuned on the order of 2–3 eV via minor changes in the substitution patterns, with the HOMO and LUMO levels for the dioxaborine derivatives consistently the most energy stabilized. Additionally, large vertical electron affinities and comparable intramolecular reorganization energies confirm that dioxaborine systems are interesting candidates for electron transport materials.

Notes :
  • (Anglais) Lecture en ligne: http://www.sciencedirect.com/science?_ob=MImg&_imagekey=B6TFM-4FBM1T4-1-1&_cdi=5230&_user=532054&_pii=S0301010404007372&_orig=search&_coverDate=06%2F27%2F2005&_sk=996869998&view=c&wchp=dGLzVzb-zSkzV&md5=6a356b5fff5f2beb8b69bd9fcad76393&i
  • (Anglais) Publié en ligne le 26 janvier 2005
Identifiants :
  • DOI : 10.1016/j.chemphys.2004.12.020