Vibrational spectroscopy investigation using ab initio and density functional theory analysis on the structure of 2-amino-4,6-dimethoxypyrimidine.

N Sundaraganesan, K Sathesh Kumar, C Meganathan, B Dominic Joshua

Index: Spectrochim. Acta. A. Mol. Biomol. Spectrosc. 65(5) , 1186-96, (2006)

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Abstract

The FTIR and FT-Raman spectra of 2-amino-4,6-dimethoxypyrimidine (2A46DMP) has been recorded in the region 4000-400 cm(-1) and 3500-100 cm(-1), respectively. The optimized geometry, frequency and intensity of the vibrational bands of 2A46DMP were obtained by the ab initio and DFT levels of theory with complete relaxation in the potential energy surface using 6-31G(d,p) and 6-311G(d,p) basis sets. The harmonic vibrational frequencies were calculated and the scaled values have been compared with experimental FTIR and FT-Raman spectra. The observed and the calculated frequencies are found to be in good agreement. The experimental spectra also coincide satisfactorily with those of theoretically constructed bar type spectrograms.