Theoretical Investigation of Pyrazolo[3,4-b]quinoline Derivatives as Emitting Materials

Abstract

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 )a nd 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.