FT-IR, FT-Raman spectra and scaled quantum mechanical study of 2,3-dihydroxy pyridine and 2,4-dihyroxy-3-nitropyridine.
The vibrational spectra of 2,3-dihydroxy pyridine (DHP) and 2,4-dihyroxy-3-nitropyridine (DHNP) have been computed using B3LYP methodology and 6-31G** basis set. The solid phase FTIR and FT Raman spectra were recorded in the region 4000-400 and 3500-100 cm(-1), respectively. A close agreement was achieved between the observed and calculated frequencies by refinement of the scale factors.
Department of Physics, Periyar University, Salem 636011, India. vkrishna_kumar@yahoo.com <vkrishna_kumar@yahoo.com>
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Krishnakumar
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Muthunatesan
D015394:Molecular Structure; D009574:Nitro Compounds / Q000737:chemistry*; D011725:Pyridines / Q000737:chemistry*; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D014732:Vibration
C517348:2,4-dihyroxy-3-nitropyridine; D009574:Nitro Compounds; D011725:Pyridines; C035877:2,3-dihydroxypyridine