title: Vibrational assignments and electronic structure calculations for 3-acetylcoumarin.
abstract: Laser Raman (3500-50 cm(-1)) and IR (4000-400 cm(-1)) spectral measurements have been made on the laboratory prepared solid 3-acetylcoumarin. Molecular electronic energy, equilibrium geometrical structure and harmonic vibrational spectra have been computed at the RHF/6-31G(d,p) and B3LYP/6-31G(d,p) levels of theory. A complete vibrational assignment aided by the theoretical harmonic frequency analysis has been proposed. The B3LYP/6-31G(d,p) geometrical parameters, and frequencies of the C=O in the pyrone and acetyl group are in good agreement with experiment. The difference in the frequencies due to the two carbonyl groups, 50 cm(-1), which is attributed to the conjugation effect, is accounted for by the B3LYP to be 56cm(-1).
authors.affiliation: Department of Physics, Karnatak University, Dharwad, India.
authors.forename: Anuradha
authors.initials: A
authors.lastname: Ramoji
authors.forename: Jayashree
authors.initials: J
authors.lastname: Yenagi
authors.forename: J
authors.initials: J
authors.lastname: Tonannavar
authors.forename: V B
authors.initials: VB
authors.lastname: Jadhav
authors.forename: M V
authors.initials: MV
authors.lastname: Kulkarni
mesh_terms: D002244:Carbon; D003374:Coumarins / Q000737:chemistry*; D006859:Hydrogen; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D014732:Vibration
chemical_list: D003374:Coumarins; C094809:3-acetylcoumarin; D002244:Carbon; D006859:Hydrogen