FT-Raman and FT-IR spectra, vibrational assignments and density functional studies of 5-bromo-2-nitropyridine
N Sundaraganesan1, S Ilakiamani, H Saleem
1Department of Engineering Physics, Annamalai University, Annamalai Nagar 608002, India. sundaraganesan_n2003@yahoo.co.in
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.
Related Concept Videos
Raman Spectroscopy: Overview
However, a small fraction of the scattered light exhibits a frequency shift due to the exchange of energy between the incident photons and the...
IR Spectrum Peak Splitting: Symmetric vs Asymmetric Vibrations
Raman Spectroscopy Instrumentation: Overview
The monochromatic laser source, typically using visible or near-infrared radiation, generates a highly focused beam of light. This light interacts with the molecules of the sample, scattering some of the light. Liquid and gaseous samples are usually tested in ordinary glass capillaries, while solids can be analyzed as powders packed in capillaries or as potassium...
¹H NMR: Complex Splitting
Splitting diagrams or splitting tree diagrams are routinely used to depict such complex couplings. While drawing splitting diagrams, the splitting with the larger coupling constant is usually applied first.
IR Spectroscopy: Molecular Vibration Overview
Stretching vibrations are vibrational motions that occur along the bond line, changing the bond length or distance between two bonded atoms. They are further distinguished as symmetric or asymmetric. In symmetric stretching, the...
Five-Membered Heterocyclic Aromatic Compounds: Overview


