Recently, the Pyrazolo[3,4-b]quinoline (PAQ) derivatives were used as a dopant in the multiplayer OLED fabrication. The semiempirical AM1, ZINDO and ab initio DFT B3LYP calculation methods were used to calculate the maximum excitation wavelength (max ads ) and fluorescence wavelengths (emi ) of a series of PAQ derivatives based on their optimized structures. The substitution effects of PAQ derivatives with electron-withdrawing and electron-donating substituents were investigated according to their photo-physical properties and electroluminescent behavior. The calculated DT/DFT/B3LYP/6-31G* had the better linear relationship of them. Presumably, the procedures of theoretical calculation would be employed to predict the electroluminescence characteristics of the other material, and could give a possible way to design novel material for OLED.
Tamkang journal of science and engineering 8(2), pp.175-183