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FT-IR, FT-Raman spectra and scaled quantum mechanical study of 2,3-dihydroxy pyridine and 2,4-dihyroxy-3-nitropyridine.

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (2006-04-01)
V Krishnakumar, S Muthunatesan
RÉSUMÉ

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.

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Sigma-Aldrich
2,3-Dihydroxypyridine, 95%