Optical, Non-Linear Optical and Electronic Properties of 1,3,4-Oxadiazole Derivative: A Combined Experimental and Theoretical Study

Abstract

We investigated the electronic and optical properties of an organic material, 2-(4-bromophenyl)-5-phenyl-1,3,4-oxadiazole (BP-OXA), combining experimental measurements and theoretical calculations. FT-IR and FT-Raman spectra were recorded in the solid phase. The NMR chemical shifts (1H and 13C) were recorded in chloroform solution. The 1H and 13C NMR spectra were computed by using the gauge-invariant atomic orbital (GIAO) method, showing good agreement with the experimental ones. PL studies were utilized to investigate the light-emitting properties of BP-OXA. UV–Vis spectra were recorded in dichloromethane (DCM) at different concentrations, showing strong absorption peaks in the near-UV region (200–400 nm). In the study, we calculated the HOMO–LUMO energy gaps, UV spectra, and optical parameters of the molecule using B3LYP and CAM-B3LYP functional methods and evaluated their compatibility with experimental data. The experimental optical band gap (Eg) of the molecule of approximately 3.84 eV indicates that it has semiconductor properties. Additionally, refractive index values (1.70–2.58) and optical conductivity parameters indicate that BP-OXA is well-suited for optoelectronic applications. The material exhibits robust optical behavior, supported by high dipole moments and significant hyperpolarizability values (5503.52 × 10⁻33 esu), suggesting potential for advanced photonic technologies. These results highlight BP-OXA as a promising candidate for applications in optoelectronic devices and nonlinear optics.