Structural, Vibrational, and Electronic Properties of 2,5-Bis(1-Naphthyl)-1,3,4-Oxadiazole: Experimental and Theoretical Investigation

This study used both theoretical and experimental methods to examine the structural, vibrational, and electrical characteristics of the 2,5-Bis(1-naphthyl)-1,3,4-oxadiazole (BND) molecule. The vibrational wave numbers, bond lengths, and bond angles of the optimized molecular structure were examined and compared to the experimental results. Plots of the correlation between the recorded FT-IR and FT-Raman spectra and the Density Functional Theory (DFT) computations were created. Furthermore, chemical shift values were theoretically predicted using the GIAO method in THF solvent and NMR spectra were collected; these values demonstrated a satisfactory correlation with the experimental values. The frontier molecular orbitals (HOMO-LUMO) were analyzed to assess the electronic properties, and a sizable energy gap that demonstrated the molecule's stability was discovered. The charge distribution and active spots in the molecule were revealed by 2D contours and molecular electrostatic potential (MEP) surface analysis.