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

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 (CF3A, t-Bu-, CNA, and CH3A) 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 (x), chemical hardness (g) 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.

Glycerol and malonic acid as corrosion inhibitors seen through the density functional theory perspective

“…The Fukui function is understood as a variation in the chemical potential due to an external disturbance or due to a change in the electron density function, caused by a variation in the number of electrons. 38 The Fukui function, f + , reveals the local region (or atom) of the molecule prone to nucleophilic attack, which means that the molecule accepts electrons in that site. On the other hand, the Fukui function, f -, reveals the local region prone to electrophilic attack (the molecule donates electrons in that region).…”

Mathematical Analysis of a Series of 4-Acetylamino-2-(3,5-dimethylpyrazol-1-yl)-6-pyridylpyrimidines: A Simple Way to Relate Quantum Similarity to Local Chemical Reactivity Using the Gaussian Orbitals Localized Theory

“…Additionally, a series of global and local reactivity descriptors such as chemical potential ( ), hardness ( ), softness ( ), global electrophilic 2 Journal of Theoretical Chemistry ( ), and local (Fukui functions) in the Density Function Theory (DFT) context [16,17] were calculated. Due to the fact that the Fukui functions can describe the local reactivity [18][19][20], this study presents methodologies for quantifying the similarity of the Fukui functions in the DFT context, which can be applied to a much wider range of compounds, including cases where more than one substituent group changes. Other reason, to makes this study is presents new perspectives on the topological analysis [21][22][23] such as the role of chemical bonding [24][25][26], insights into atoms in molecules [26], aromaticity [27] and presents new relations in the reactivity descriptors allowing understanding reactivity parameters as the steric and electronic factors, among others.…”

Scale Alpha and Beta of Quantitative Convergence and Chemical Reactivity Analysis in Dual Cholinesterase/Monoamine Oxidase Inhibitors for the Alzheimer Disease Treatment Using Density Functional Theory (DFT)

“…For instance, electronic chemical potential ( ), electrophilicity ( ), hardness ( ), electronegativity ( ), and softness ( ) are examples of such reactivity descriptors [26][27][28][29][30]. These reactivity indexes are used commonly to understand chemical reactivity and molecular selectivity [31][32][33][34]. These descriptors are supported on DFT [26][27][28][29][30].…”

“…The local property developed in this work is the Fukui Function (FF). FF typically is a function that describes the local role of a specific atom within a molecule [31][32][33][34]. We also propose and seek a correlation and complementarity of reactivity descriptors with QS.…”