title: Vibrational assignments for 7-methyl-4-bromomethylcoumarin, as aided by RHF and B3LYP/6-31G* calculations.
abstract: Infrared (4000-400 cm(-1)) and Raman (3500-50 cm(-1)) spectral measurements have been made for the solid sample of 7-methyl-4-bromomethylcoumarin. Electronic structure calculations at RHF/6-31G* and B3LYP/6-31G* levels of theory have been performed, giving equilibrium geometries, harmonic vibrational spectra and normal modes. Different orientations of bromomethyl group have yielded only two conformers, of which the most stable one lying lower from the other conformer by approximately 7.99 kJ/mol, is non-planar with no symmetry. A complete assignment of the vibrational modes, aided by the calculations, has been proposed. Coupled vibrations are manifest in many modes. Some spectral features, compared to 6-methyl-4-bromomethylcoumarin, show changes across both IR and Raman spectra, involving mainly skeletal vibrations, and to a lesser degree, methyl and bromomethyl vibrations. Low-frequency vibrations below 150 cm(-1) are assigned to lattice modes.
authors.affiliation: Department of Chemistry, Karnatak University, Pavate Nagar, Dharwad 580003, India.
authors.forename: Veenasangeeta
authors.initials: V
authors.lastname: Sortur
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: D003374:Coumarins / Q000737:chemistry*; D015394:Molecular Structure; D017550:Spectroscopy, Fourier Transform Infrared; D014732:Vibration
chemical_list: C534158:7-methyl-4-bromomethylcoumarin; D003374:Coumarins