Neutron Spectroscopy, IR, Raman and Ab Initio Study of L-Proline

• Autorzy: Pawlukojc, A. , Leciejewicz, J. , Natkaniec, I. , Nowicka-Scheibe, J.
• Języki publikacji: EN

Abstrakty

EN

Inelastic incoherent neutron scattering spectra (IINS) were obtained for normal and deuterated L-proline. Raman and infrared spectra were also recorded. Geometries were optimized for the zwitterion form using ab initio Hartree-Fock (HF) level with 6-31G*, 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. The theoretical frequencies of normal and d2 - L-proline were compared with IINS spectra.

Słowa kluczowe

EN

L-proline; inelastic neutron scattering; infrared; Raman; ab initio calculations

• Czasopismo: Polish Journal of Chemistry
• Rocznik: 2003
• Tom: Vol. 77 / nr 1
• Strony: 75-85
• Opis fizyczny: Bibliogr. 14 poz., rys.

Twórcy

autor

Pawlukojc, A.

• Joint Institute for Nuclear Research, 141980 Dubna, Russia
• Institute of Nuclear Chemistry and Technology, 03 195 Warszawa, Poland

autor

Leciejewicz, J.

• Institute of Nuclear Chemistry and Technology, 03 195 Warszawa, Poland

autor

Natkaniec, I.

• Joint Institute for Nuclear Research, 141980 Dubna, Russia
• H. Niewodniczański Institute of Nuclear Physics, Krakow, Poland

autor

Nowicka-Scheibe, J.

• Institute of Fundamental Chemistry, Technical University, Szczecin, Poland

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