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 |
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| container_title | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy |
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| creator | Pawlukojć, A Leciejewicz, J Tomkinson, J Parker, S.F |
| description | 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. |
| doi_str_mv | 10.1016/S1386-1425(01)00508-X |
| format | Article |
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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.</abstract><cop>England</cop><pub>Elsevier B.V</pub><pmid>11767845</pmid><doi>10.1016/S1386-1425(01)00508-X</doi><tpages>11</tpages></addata></record> |
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| ispartof | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2001-10, Vol.57 (12), p.2513-2523 |
| issn | 1386-1425 |
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| source | MEDLINE; ScienceDirect Journals (5 years ago - present) |
| subjects | 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 |
| title | Neutron scattering, infra red, Raman spectroscopy and ab initio study of l-threonine |
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