Investigation of 5-bromo-2-methylbenzoxazole and 2,6-dibromonaphthalene molecular spectroscopic methods

General information was given about methods of the theoretical calculation for especially molecular energy, molecular vibration spectroscopy, and molecular vibration in this study. Also were examined the used method in the theoretical part, the used materials in the experimental part of our study. 5-Bromo-2-methylbenzoxazole (5Br2MBO) and 2,6-Dibromonaphthalene (26diBrN) molecules have been examined experimental and theoretical, the molecular structures and frequencies have been analyzed.In this study, the experimental and theoretical results on the molecular structures of 5-Bromo-2-methylbenzoxazole and 2,6-Dibromonaphthalene are presented. The FT-IR and FT-Raman spectra of molecules have been recorded together for between 4000–400 cm-1and 3500–0 cm-1regions, respectively. The calculated HOMO and LUMO energies show that the charge transfers ocur with in the molecules. DFT using the molecules electronpotential surfaces of the model molecule shapes, sizes, and electrostatic potential values with a three-dimensional map of the surface of the izoelectron molecule density were drawn to the potential (MESP). FT–IR, FT-Raman and NMR spectra of molecules are presented for the first time. Predicted electronic absorption spectrum of molecules was analyzed the experimental UV–visible spectrum.