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Density functional study on electronic structures and reactivity in carbazol‐oxadiazole dyads used in organic light emitting diodes
Author(s) -
MejiaUrueta Rafael,
NuñezZarur Francisco,
VivasReyes Ricardo
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24008
Subject(s) - electrophile , oxadiazole , homo/lumo , reactivity (psychology) , oled , density functional theory , chemistry , ionization energy , molecule , electron affinity (data page) , computational chemistry , nucleophile , molecular orbital , ionization , chemical physics , organic chemistry , catalysis , layer (electronics) , medicine , ion , alternative medicine , pathology
Abstract In 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.