Article (Scientific journals)
Bis-aryl Substituted Dioxaborines as Electron-Transport Materials: A Comparative Density Functional Theory Investigation with Oxadiazoles and Siloles
Risko, C.; Zojer, E.; Brocorens, Patrick et al.
2005In Chemical Physics, 313 (1-3), p. 151-157
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Abstract :
[en] 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.
Disciplines :
Chemistry
Physics
Author, co-author :
Risko, C.
Zojer, E.
Brocorens, Patrick 
Marder, S.R.
Brédas, Jean-Luc ;  Université de Mons > Faculté des Sciences > Chimie des matériaux nouveaux
Language :
English
Title :
Bis-aryl Substituted Dioxaborines as Electron-Transport Materials: A Comparative Density Functional Theory Investigation with Oxadiazoles and Siloles
Publication date :
27 June 2005
Journal title :
Chemical Physics
ISSN :
0301-0104
Publisher :
Elsevier, Netherlands
Volume :
313
Issue :
1-3
Pages :
151-157
Peer reviewed :
Peer Reviewed verified by ORBi
Research unit :
S817 - Chimie des matériaux nouveaux
Research institute :
R400 - Institut de Recherche en Science et Ingénierie des Matériaux
Commentary :
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 Publié en ligne le 26 janvier 2005
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