DFT simulations and vibrational analysis of FTIR and FT-Raman spectra of 2-amino-4,6-dihydroxypyrimidine

This work deals with the vibrational spectroscopy of 2-amino-4,6-dihydroxy pyrimidine (ADHP) by means of quantum chemical calculations. The mid- and far FTIR and FT-Raman spectra were measured in the condensed state. The fundamental vibrational wavenumbers and intensity of vibrational bands were evaluated using density functional theory (DFT) with the standard B3LYP/6-311+G** methods and basis set combinations, and were scaled using various scale factors, which yielded good agreement between the observed and calculated wavenumbers. The vibrational spectra were interpreted with the aid of normal coordinate analysis based on the scaled density functional force field. The results of the calculations were applied to simulate the infrared and Raman spectra of the title compound, which showed excellent agreement with the observed spectra. Copyright (C) 2008 John Wiley & Sons, Ltd.