title: FT-Raman and FT-IR spectra, vibrational assignments and density functional studies of 5-bromo-2-nitropyridine.
abstract: The Fourier transform Raman and Fourier transform infrared spectra of 5-bromo-2-nitropyridine were recorded in the solid phase. The equilibrium geometry, natural atomic charges, harmonic vibrational frequencies, infrared intensities and Raman scattering activities were calculated by density functional B3LYP method with the 6-311++G(d,p) basis set. The scaled theoretical wavenumbers showed very good agreement with the experimental values. A detailed interpretations of the infrared and Raman spectra of 5-bromo-2-nitropyridine is reported on the basis of the calculated potential energy distribution (PED). The theoretical spectrograms for the Raman and IR spectra of the title molecule have been constructed.
authors.affiliation: Department of Engineering Physics, Annamalai University, Annamalai Nagar 608002, India. sundaraganesan_n2003@yahoo.co.in
authors.forename: N
authors.initials: N
authors.lastname: Sundaraganesan
authors.forename: S
authors.initials: S
authors.lastname: Ilakiamani
authors.forename: H
authors.initials: H
authors.lastname: Saleem
authors.forename: Piotr M
authors.initials: PM
authors.lastname: Wojciechowski
authors.forename: Danuta
authors.initials: D
authors.lastname: Michalska
mesh_terms: D001965:Bromides / Q000737:chemistry; D002244:Carbon / Q000737:chemistry; D015394:Molecular Structure; D009584:Nitrogen / Q000737:chemistry; D011725:Pyridines / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D014732:Vibration
chemical_list: C506566:5-bromo-2-nitropyridine; D001965:Bromides; D011725:Pyridines; D002244:Carbon; D009584:Nitrogen; C023666:pyridine