Neutron scattering, infra red, Raman spectroscopy and ab initio study of L-threonine. |
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| Authors: | A Pawlukoj? J Leciejewicz J Tomkinson S F Parker |
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| Institution: | Frank Neutron Physics Laboratory, Joint Institute of Nuclear Research, Duhna, Russia. andrzej@nf.jinr.ru |
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| 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. |
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