Neutron spectroscopy, IR, Raman and ab initio study of L-proline

被引：0

作者：

Pawlukojc, A ^{[1
]}

Leciejewicz, J

Natkaniec, I

Nowicka-Scheibe, J

机构：

[1] Joint Inst Nucl Res, Dubna 141980, Russia

[2] Inst Nucl Chem & Technol, PL-03195 Warsaw, Poland

[3] H Niewodniczanski Inst Nucl Phys, Krakow, Poland

[4] Tech Univ Szczecin, Inst Fundamental Chem, PL-71065 Szczecin, Poland

来源：

POLISH JOURNAL OF CHEMISTRY | 2003年 / 77卷 / 01期

关键词：

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

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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 d(2) - L-proline were compared with IINS spectra.

引用

页码：75 / 85

页数：11

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