Density functional theory study of Fourier transform infrared and Raman spectra of 2-amino-5-chloro benzonitrile.
The vibrational spectra of 2-amino-5-chloro benzonitrile (ACB) have been obtained by density functional theory (DFT) calculations. Normal coordinate analysis has been carried out to support the vibrational analysis. The results were compared with the experimental values. With the help of scaling procedures, the observed FTIR and FT Raman vibrational frequencies were analysed and compared with the theoretically predicted vibrational spectra. The assignments of bands to various normal modes of the molecules were also carried out.
Krishnakumar
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V
Department of Physics, Periyar University, Salem 636001, India. v.krishna_kumar@yahoo.com
Dheivamalar
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S
D003460:Crystallization; D006860:Hydrogen Bonding; D009570:Nitriles / Q000737:chemistry*; D012995:Solubility; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013237:Stereoisomerism; D014732:Vibration; D014961:X-Ray Diffraction
D009570:Nitriles; C534154:2-amino-5-chlorobenzonitrile