Photophysical, spectroscopic properties and electronic structure of BND: Experiment and theory

Abstract

The electronic structure, photophysical and spectroscopic properties of 2,5-Bis(1-naphthyl)-1,3,4-oxadiazole (BND) have been researched based on different solvent environments. The refractive index (n) is calculated using the semi-empirical relations based on measured energy gap (E-g) data. The lowest harmonic frequencies, Mulliken atomic charges, dipole moments, HOMO and LUMO energies were investigated using density functional theory (DFT). Moreover, ultraviolet-visible (UV-vis), energy gaps and radial distribution functions (RDFs) have been carried out using experiment and theory with B3LYP and CAM-B3LYP functionals. We also obtained the absorbance band edge and mass extinction coefficient of the BND solutions for dichloromethane (DCM) and chloroform. In addition, we investigated the optical and electrical conductance of the BND for related solvents. The HOMO and LUMO energy levels of the BND molecule in different solvent environments range from-2.17 to 2.21 eV and from -6.10 to -6.22 eV, indicating that the BND molecule will function well as electron transport materials in OLED applications. From obtained results, BND material has suitable optoelectronic parameters for the construction of functional materials, especially OLEDs.