title: Molecular structure, spectroscopic characterization of (S)-2-Oxopyrrolidin-1-yl Butanamide and ab initio, DFT based quantum chemical calculations.
abstract: The experimental and theoretical spectra of (S)-2-Oxopyrrolidin-1-yl Butanamide (S2OPB) were studied. FT-IR and FT-Raman spectra of S2OPB in the solid phase were recorded and analyzed in the range 4000-450 and 5000-50 cm(-1) respectively. The structural and spectroscopic analyses of S2OPB were calculated using ab initio Hartree Fock (HF) and density functional theory calculations (B3PW91, B3LYP) with 6-31G(d,p) basis set. A complete vibrational interpretation has been made on the basis of the calculated Potential Energy Distribution (PED). The HF, B3LYP and B3PW91 methods based NMR calculation has been used to assign the (1)H NMR and (13)C NMR chemical shift of S2OPB. Comparative study on UV-Vis spectral analysis between the experimental and theoretical (B3PW91, B3LYP) methods and the global chemical parameters and local descriptor of reactivity through the Fukui function were performed. Finally the thermodynamic properties of S2OPB were calculated at different temperatures and the corresponding relations between the properties and temperature were also studied.
authors.affiliation: Department of Physics, C.T.T.E. College for Women, Perambur, Chennai 600011, TN, India; PG and Research Department of Physics, Pachaiyappa's College, Chennai 600030, TN, India.
authors.forename: T
authors.initials: T
authors.lastname: Ramya
authors.affiliation: Research and Development, St. Peter's Institute of Higher Education and Research, St. Peter's University, Avadi, Chennai 600054, TN, India.
authors.forename: S
authors.initials: S
authors.lastname: Gunasekaran
authors.affiliation: Department of Physics, C. Kandaswami Naidu College for Men, Anna Nagar East, Chennai 600102, TN, India. Electronic address: gr.ramkumaar@yahoo.com.
authors.forename: G R
authors.initials: GR
authors.lastname: Ramkumaar
mesh_terms: D000577:Amides / Q000737:chemistry*; D066241:Carbon-13 Magnetic Resonance Spectroscopy; D004583:Electrons; D008958:Models, Molecular; D008968:Molecular Conformation; D066244:Proton Magnetic Resonance Spectroscopy; D011760:Pyrrolidinones / Q000737:chemistry*; D011789:Quantum Theory; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013816:Thermodynamics; D014732:Vibration
chemical_list: D000577:Amides; D011760:Pyrrolidinones
keywords: DFT; NMR; S2OPB; UV–Vis; Vibrational spectra