Vibrational and electronic spectra of 5-Acetyluracil – An experimental and theoretical study

The vibrational and electronic properties of 5-Acetyluracil 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 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–vis spectrum of the compound was recorded in the region of 300–700 nm and compared with the theoretical spectrum obtained from time-dependent DFT(TD-DFT). Fluorescence microscopic imaging studies proved that the compound can be used as one of the potential light sources in the green region.

Graphical abstractThe vibrational and electronic properties of 5-Acetyluracil 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 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–vis spectrum of the compound was recorded in the region of 300–700 nm and compared with the theoretical spectrum obtained from time-dependent DFT(TD-DFT). Fluorescence microscopic imaging studies proved that the compound can be used as one of the potential light sources in the green region.Figure optionsDownload full-size imageDownload as PowerPoint slideHighlights► The detailed vibrational assignments of 5-Acetyluracil. ► The vibrational frequencies are calculated using DFT. ► NBO analysis is carried out for the title compound. ► The electronic absorption properties were explained and illustrated. ► The NLO and thermodynamic properties are calculated theoretically.