Structure and vibrational analysis of 1-hydroxy naphthalene based on density functional theory calculations

The solid phase mid-FTIR and FT-Raman spectra of 1-hydroxy naphthalene (HNP) were recorded in the regions 4000-400 and 4000-50 cm, respectively. The spectra were interpreted with the help of normal coordinate analysis following full structure optimization and force field calculations based on the density functional theory (DFT) using the standard B3LYP/6-31G** method and basis set combination. The results of the calculations were applied to simulate infrared and Raman spectra of the title compound which showed excellent agreement with the observed spectra. Copyright (C) 2009 John Wiley & Sons, Ltd.