Quantum chemical studies on structure of 2-amino-5-nitropyrimidine

FTIR and FT Raman spectra of 2-amino-5-nitropyrimidine (2A5NP) are recorded in the region 4000-400 cm(-1) and 3500-0 cm(-1), respectively. Molecular structure and vibrational frequencies of 2A5NP have been investigated by density functional theory (DFT) calculations using Becke's three parameter exchange functional combined with Lee-Yang-Parr correlation (B3LYP) and Hartree fock (HF) method employing 6-311++G(d,p) basis set. Calculations have been performed giving energies, optimized structure, harmonic vibrational frequencies, IR intensities and Raman activities. Raman and IR spectra of 2A5NP were recorded and complete assignment of the observed vibrational bands of 2A5NP have been proposed. The predicted first hyperpolarizability suggests that the title compound is an attractive object for future studies of non-linear optical properties. The calculated HOMO-LUMO energies shows that charge transfer occur within the molecule and their related molecular properties were also discussed. The theoretical FT-IR and FT-Raman spectra for the title compound have also been constructed.