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

Abstract

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 3500–100cm−1, respectively. A close agreement was achieved between the observed and calculated frequencies by refinement of the scale factors.