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Quantum-Chemical Simulations on Pyrazolo [3,4-b] Quinoline as a Dopant in Multiplayer-OLED (Organic Light Emitting Diode) Fabrication

N. Nadeem Afroze and K. Subramani

A series pyrazolo derivatives were used as a dopant in the multiplayer OLED fabrication. The theoretical calculations are done through DFT (density functional theory) method; used to calculate the maximum excitation wavelength (λabs max) and fluorescence wavelengths (λemi) of a series of pyrazolo derivatives based on their optimized structures. The substitution effects of PAQ derivatives with electronwithdrawing and electron-donating substituent were investigated according to their photo-physical properties and electroluminescent layers. The calculated DT/DFT/B3LYP/6-31G* had the better linear relationship between 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 organic light emitting diode as dopant.