title: Molecular structure analysis and spectroscopic characterization of 5-ethyl-5-phenyl-1,3-diazinane-4,6-dione with experimental (FT-IR and FT-Raman) techniques and quantum chemical calculations.
abstract: In this work, the FT-IR and FT-Raman spectra of 5-ethyl-5-phenyl-1,3-diazinane-4,6-dione have been recorded. The optimum molecular geometry, normal mode wavenumbers, infrared and Raman intensities, Raman scattering activities, corresponding vibrational assignments and Mullikan atomic charges were investigated with the help of HF and B3LYP(DFT) methods using 6-31G(d,p) basis set. The assignments of vibrational spectra have been carried out with the help of normal co-ordinate analysis (NCA) following the scaled quantum mechanical force field (SQMFF) methodology. The stability of molecule has been analyzed by NBO analysis. The calculated HOMO and LUMO energies show that charge transfer interactions take place within the molecule. Finally, the Mulliken population analysis on atomic charges of the title compound has been calculated.
authors: Manonmaniam Sundaranar University, Tirunelveli 627 012, Tamil Nadu, India. isacpaulraj@hotmail.com
authors: E Isac
authors: EI
authors: Paulraj
authors: S
authors: S
authors: Muthu
mesh_terms: D006860:Hydrogen Bonding; D008958:Models, Molecular; D008968:Molecular Conformation; D011743:Pyrimidines / Q000737:chemistry*; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
chemical_list: D011743:Pyrimidines