Synthesis, Spectral And DFT Analysis Of 2-(5-Bromo-2-(Trifluoromethoxy) Phenyl)-5-(4-Nitrophenyl)-1,3,4-Oxadiazole

Abstract

In this study, we report the synthesis and characterization of a novel 1,3,4-oxadiazole derivative. The compound was successfully prepared through a well-established synthetic route, and its structure was confirmed using various analytical techniques. To gain deeper insights into its electronic properties, Density Functional Theory (DFT) calculations were performed at the B3LYP/6-311G(d,p) level of theory. The geometry of the molecule was optimized, and various computational analyses were carried out to examine its electronic structure. The frontier molecular orbitals (FMO), including the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO), were analyzed to understand its reactivity and stability. Natural bond orbital (NBO) analysis was performed to explore the electronic distribution and bonding interactions, while the molecular electrostatic potential (MEP) map was generated to investigate the charge distribution and reactive sites. Mulliken charge analysis provided additional information on the electron density within the molecule. Furthermore, vibrational frequency calculations were carried out to confirm the stability of the optimized structure and to examine the compound's vibrational modes, including Raman and FT-IR sensitivities. The combination of synthetic and computational approaches provides valuable insights into the molecular behavior and potential applications of the synthesized 1,3,4-oxadiazole derivative.