Infrared spectra of polycyclic aromatic hydrocarbons: oxygen substitution Original Research Article

The B3LYP/4-31G approach is used to compute the harmonic frequencies of substituted naphthalenes and their cations. The substitution includes hydroxyl (OH), formyl (HC=O), and methylol (–CH2OH), at both the 1 and 2 sites. Also studied is 2-oxonaphthalene (=O). The IR spectra of these substituted species are compared with that of naphthalene.