MP2 and DFT theoretical studies of the geometry, vibrational and electronic absorption spectra of 2-aminopyrimidine

The conformational stability, relative IR intensities and harmonic vibrational wave numbers of 2-aminopyrimidine in the electronically ground state have been investigated by a comparison of the experimental and calculated spectroscopy. Two ab initio theories, Möller–Plesset second-order perturbation theory and density functional theory DFT-B3LYP methods, were used at different extended basis sets. The vibrational wave numbers calculated with DFT method were scaled using two different methods. The solvent effects on the structural parameters were also extensively studied. A comparison between the computed structural parameters of the investigated compound and the experimental data was shown. A good agreement between the theoretical results and the experimental data was found.