title: Density functional theory calculation and vibrational spectroscopy study of 2-amino-4,6-dimethyl pyrimidine (ADMP).
abstract: The solid phase FTIR and FT-Raman spectra of 2-amino-4,6-dimethyl pyrimidine (ADMP) have been recorded in the regions 4000-400 cm(-1) and 3500-50 cm(-1) respectively. The structure was investigated by utilizing density functional theory (DFT) calculations with the Becke 3-Lee-Yang-Parr (B3LYP) method employing the 6-31+G and 6-311++G basis sets. The optimized geometrical parameters obtained by B3LYP method show good agreement with experimental data. Complete vibrational assignments were made on the basis of normal coordinate analysis (NCA) for the molecule. The infrared and Raman spectra were also predicted from the calculated intensities. The observed and the calculated spectra were found to be in good agreement. The thermodynamic properties like entropies and their correlations with temperatures were also obtained from the harmonic frequencies of the optimized structures.
authors.affiliation: Department of Physics, Nehru Memorial College, Puthanampatti 621 007, India.
authors.forename: G
authors.initials: G
authors.lastname: Thilagavathi
authors.forename: M
authors.initials: M
authors.lastname: Arivazhagan
mesh_terms: D008958:Models, Molecular; D011743:Pyrimidines / Q000737:chemistry*; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
chemical_list: C464526:2-amino-4,6-dimethyl pyrimidine; D011743:Pyrimidines