Vibrational and electronic absorption spectra of (Z)-2-(4-nitrobenzylidene)-1-benzofuran-3(2H)-one

The vibrational and electronic properties of (Z)-2-(4-nitrobenzylidene)benzofuran-3(2H)-one have been investigated in the ground state using experimental techniques (FT-IR, FT-Raman and UV spectra) 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 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 time-dependent DFT (TD-DFT) and a good agreement is observed. Fluorescence microscopic imaging studies proved that the compound fluoresces in the yellow region.

► The vibrational analysis of (Z)-2-(4-nitrobenzylidene)benzofuran-3(2H)-one. ► The vibrational frequencies are calculated using density functional theory. ► NBO analysis has been carried out. ► The charge transfer within the molecules is given by HOMO, LUMO analysis. ► The electronic absorption properties were studied.