Comparative Study of 2,2′‐Bi(1,3,4‐oxadiazole) Derivatives: Synthesis, Characterization, DFT, ESP, ELF, Fukui Indices, ADMET, Molecular Docking, Monte Carlo, and Molecular Dynamics

ABSTRACT

In this work, the synthesis of 2,2′‐bi(1,3,4‐oxadiazole) derivatives including 4,4′‐([2,2′‐bi(1,3,4‐oxadiazole)]‐5,5′‐diyl)di aniline (ODA) and 4,4′‐([2,2′‐bi(1,3,4‐oxadiazole)]‐5,5′‐diyl)bis(3‐nitroaniline) (ODN) was carried out and characterized by ¹ H NMR, ¹³ C NMR, IR, and mass spectrometry spectral data. These molecules were optimized using density functional theory (DFT), frontier molecular orbital (HOMO and LUMO) and electrostatic potential (ESP) maps, electron localization function (ELF), reactivity parameters, Fukui functions, thermodynamic parameters and charge density distributions, ADMET (absorption, distribution, metabolism, excretion, and toxicity) properties, molecular docking, molecular dynamics, and Monte Carlo simulations.