FT-IR, FT-Raman, UV/Vis spectra and fluorescence imaging studies on 2-(bromoacetyl)benzo(b)furan by ab initio DFT calculations

• IR and Raman spectra of 2-(bromoacetyl)benzo(b)furan were recorded and analyzed.
• Vibrational frequencies were calculated at DFT-B3LYP/6-31G(d,p) level of theory.
• Observed and simulated vibrational spectra are in good agreement with each other.
• The natural bond orbital (NBO) analysis has been carried out.
• The predicted UV–Vis spectrum demonstrates good correlation with the experimental one.

The vibrational and electronic properties of 2-(bromoacetyl)benzo(b)furan have been studied in the ground state using experimental techniques (FT-IR, FT-Raman and UV) and density functional theory (DFT) employing B3LYP exchange correlation with the 6-31G(d,p) basis set. The theoretically calculated optimized parameters, vibrational frequencies etc., were compared with the experimental values, which yield good agreement between the observed and calculated values. The complete assignments of fundamental modes were performed on the basis of the potential energy distribution (PED). UV–visible spectrum of the compound was recorded in the region 300–600 nm and compared with the theoretical spectrum obtained from SAC–CI calculations. A good agreement is observed between the experimental and theoretical spectra. Fluorescence microscopic imaging studies proved that the compound can be used as one of the potential light sources in the yellow region with suitable excitation. Further, the predicted electronic transitions between the MOs 47 → 64, 52 → 62, 56 → 65, 56 → 72, 56 → 77 of the compound show a strong line at 569.8 nm.

Figure optionsDownload as PowerPoint slide