Neutron scattering, infra red, Raman spectroscopy and ab initio study of l-threonine

Neutron scattering, infra red, Raman spectroscopy and ab initio study of l-threonine

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 se...

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Veröffentlicht in:Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Molecular and biomolecular spectroscopy, 2001-10, Vol.57 (12), p.2513-2523
Hauptverfasser: Pawlukojć, A, Leciejewicz, J, Tomkinson, J, Parker, S.F
Format: Artikel
Sprache:eng
Schlagworte:
Ab initio calculations
Amino acids
Crystallization
Deuterium - chemistry
Energy Transfer
Hydrogen Bonding
Inelastic neutron scattering
Infrared spectrum
l-threonine
Models, Chemical
Molecular Conformation
Molecular Structure
Neutrons
Normal mode analysis
Raman spectrum
Spectrophotometry, Infrared
Spectrum Analysis, Raman
Threonine - chemistry
Vibration
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Zusammenfassung: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.
ISSN:1386-1425
DOI:10.1016/S1386-1425(01)00508-X