title: Structural and vibrational studies on 1-(5-methyl-[1,3,4] thiadiazol-2-yl)-pyrolidin-2-ol.
abstract: FT-Raman and FT-IR spectra were recorded for1-(5-methyl-[1,3,4]thiadiazol-2-yl)-pyrolidin-2-ol (MTPN) sample in solid state. The equilibrium geometries, harmonic vibrational frequencies, IR and the Raman scattering intensities were computed using DFT/6-311++G (d,p) level. Results obtained at this level of theory were used for a detailed interpretation of the IR and Raman spectra, based on the TED of the normal modes. Molecular parameters such as bond lengths, bond angles and dihedral angles were calculated. The intra-molecular charge transfer was calculated by means of NBO. Hyperconjugative interaction energy was more during the π-π(∗) transition. Energy gap of the molecule has been found using HOMO and LUMO calculation, hence the less band gap, which seems to be more stable.
authors.affiliation: Dept. of Physics, M.I.E.T. Engineering College, Trichy 620007, Tamil Nadu, India.
authors.forename: N
authors.initials: N
authors.lastname: Ramesh Babu
authors.affiliation: Dept. of Physics, Annamalai University, Annamalai Nagar 608002, Tamil Nadu, India. Electronic address: sscbphysics@gmail.com.
authors.forename: H
authors.initials: H
authors.lastname: Saleem
authors.affiliation: Centre for Research and Development, PRIST University, Thanjavuar 613 403, Tamilnadu, India.
authors.forename: S
authors.initials: S
authors.lastname: Subashchandrabose
authors.affiliation: PG and Research Dept. of Chemistry, Jamal Mohamad College (Autonomous), Tirchy 620020, Tamil Nadu, India.
authors.forename: M Syed Ali
authors.initials: MS
authors.lastname: Padusha
authors.affiliation: Dept. of Physics, Annamalai University, Annamalai Nagar 608002, Tamil Nadu, India.
authors.forename: S
authors.initials: S
authors.lastname: Bharanidharan
mesh_terms: D008745:Methylation; D008958:Models, Molecular; D008968:Molecular Conformation; D011759:Pyrrolidines / Q000737:chemistry*; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013816:Thermodynamics; D013830:Thiadiazoles / Q000737:chemistry*
chemical_list: D011759:Pyrrolidines; D013830:Thiadiazoles
keywords: FT-IR; FT-Raman; NBO; Pyrolidin; TED