Density functional study on electronic structures and reactivity in carbazol‐oxadiazole dyads used in organic light emitting diodes

Abstract

AbstractIn this contribution, a complete study of Triarylamine—Oxadiazole derivatives for organic light emitting diodes (OLED) applications is presented. Our purpose in this article is the establishment of correlations between the computational calculations based on density functional theory (DFT) and the experimental results with some electronic and reactivity properties. The geometries of the Triarylamine—Oxadiazole molecules are discussed in terms of the substituents groups (CF3, t‐Bu‐, CN, and CH3) and the electronics structures are described in detail in terms of the distribution of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO). We also calculate the ionization potential and electron affinity with to gain insights into the nature of nucleophilic and electrophilic interactions in the studied molecules. To study the global and local reactivities use make use suitable reactivity descriptors defined on the framework of DFT. The descriptors involved in the model are global and local electrophilicity index (ω), chemical hardness (η) and softness (S), Fukui functions (f(r)), local softness (s). Correlation between the values of these quantities and the electron‐withdrawing and electron‐donor effects of triarylamine—Oxadiazole derivatives is addressed. © 2011 Wiley Periodicals, Inc.