Density functional methods have been used for the calculation of electronic structures, electronic transitions, vertical electron affinities and intermolecular reorganization energies for tri-aryl substituted dibenzot...Density functional methods have been used for the calculation of electronic structures, electronic transitions, vertical electron affinities and intermolecular reorganization energies for tri-aryl substituted dibenzothiophenes. These model compounds were then compared to the predicted values for dibenzo[b,d]thiophen-2-yltriphenylsilane (DBTSI 2) and to dibenzo[b,d]thiophene-2,8-diylbis(diphenylphosphine oxide) (PO15), known electron transport molecules. The results indicate that these model compounds can be used in a blue OLED system.展开更多
文摘Density functional methods have been used for the calculation of electronic structures, electronic transitions, vertical electron affinities and intermolecular reorganization energies for tri-aryl substituted dibenzothiophenes. These model compounds were then compared to the predicted values for dibenzo[b,d]thiophen-2-yltriphenylsilane (DBTSI 2) and to dibenzo[b,d]thiophene-2,8-diylbis(diphenylphosphine oxide) (PO15), known electron transport molecules. The results indicate that these model compounds can be used in a blue OLED system.
