Vibrational Spectroscopic (FTIR And FT-Raman) Studies, HOMO LUMO Analysis, NMR Chemical Shifts And Electrostatic Potential Surface Of 2, 3- Dibromofuran

The FTIR and FT Raman spectra of 2,3dibromofuran have been recorded in the region 4000-400 cm -1 and 4000-100 cm -1 respectively. The optimized geometry, frequency and intensity of vibrational bands of 2,3-dibromofuran were obtained by Density Functional Theory (DFT) using 6-311++G(d,p) basis set. The harmonic vibrational frequencies were calculated and scaled values have been compared with experimental FTIR and FTRaman spectra. The observed and calculated frequencies are found to be in good agreement. The molecular electrostatic potential is carries out and the calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. 1 H and 13 C NMR chemical shifts were also calculated with GIAO approach by applying B3LYP method. Highlights:  DFT calculation provides significant result with high accuracy  Vibrational assignment were performed using FT IR and FT Raman spectra  Comparison of experimental and theoretical data confirms the efficiency of calculations  The electronic and Homo Lumo energies were carried out  H and C NMR chemical shift were calculated using GIAO method Graphical Abstract: 4000 3500 300