title: Neutron scattering, infra red, Raman spectroscopy and ab initio study of L-threonine.
abstract: Inelastic incoherent neutron scattering spectra (IINS) were obtained for normal and deuterated L-threonine. Raman and infrared spectra were also recorded. Geometries were optimized for the zwitterion form using ab initio Hartree-Fock (HF) levels with 6-31G*, 6-311G*, 6-311G** and 6-311 + + G** basis sets. Force fields and normal modes were calculated and used as basis for an assignment of the spectral features.
authors.affiliation: Frank Neutron Physics Laboratory, Joint Institute of Nuclear Research, Duhna, Russia. andrzej@nf.jinr.ru
authors.forename: A
authors.initials: A
authors.lastname: Pawlukojć
authors.forename: J
authors.initials: J
authors.lastname: Leciejewicz
authors.forename: J
authors.initials: J
authors.lastname: Tomkinson
authors.forename: S F
authors.initials: SF
authors.lastname: Parker
mesh_terms: D003460:Crystallization; D003903:Deuterium / Q000737:chemistry; D004735:Energy Transfer; D006860:Hydrogen Bonding; D008956:Models, Chemical; D008968:Molecular Conformation; D015394:Molecular Structure; D009502:Neutrons; D013055:Spectrophotometry, Infrared; D013059:Spectrum Analysis, Raman; D013912:Threonine / Q000737:chemistry*; D014732:Vibration
chemical_list: D013912:Threonine; D003903:Deuterium