title: Vibrational and electronic spectra of 5-Acetyluracil - an experimental and theoretical study.
abstract: 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.
authors.affiliation: Molecular Spectroscopy Laboratories, Department of Physics, Andhra University, Visakhapatnam, India. avru@rediffmail.com
authors.forename: A
authors.initials: A
authors.lastname: Veeraiah
authors.forename: Kadali
authors.initials: K
authors.lastname: Chaitanya
authors.forename: V
authors.initials: V
authors.lastname: Veeraiah
authors.forename: M V S
authors.initials: MV
authors.lastname: Prasad
authors.forename: N
authors.initials: N
authors.lastname: Udaya Sri
mesh_terms: D003198:Computer Simulation; D004583:Electrons; D007700:Kinetics; D008958:Models, Molecular; D008962:Models, Theoretical; D008968:Molecular Conformation; D017711:Nonlinear Dynamics; D013050:Spectrometry, Fluorescence; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D055672:Static Electricity; D013499:Surface Properties; D013816:Thermodynamics; D014498:Uracil / Q000031:analogs & derivatives* / Q000737:chemistry*; D014732:Vibration
chemical_list: C575577:5-acetyluracil; D014498:Uracil