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l-Cysteine: Neutron spectroscopy, Raman, IR and ab initio study.

Authors
  • Pawlukojć, A
  • Leciejewicz, J
  • Ramirez-Cuesta, A J
  • Nowicka-Scheibe, J
Type
Published Article
Journal
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy
Publisher
Elsevier
Publication Date
Sep 01, 2005
Volume
61
Issue
11-12
Pages
2474–2481
Identifiers
PMID: 15994116
Source
Medline
License
Unknown

Abstract

Inelastic incoherent neutron scattering (IINS) spectra were obtained at 10K for normal and deuterated l-cysteine. Raman and infrared spectra were also recorded. Geometry of l-cysteine molecule was optimized for the zwitterion form using ab initio HF/6-31G* level. The theoretical frequencies of normal and d(4)-l-cysteine were compared with INS, Raman and IR spectra. Normal coordinate analysis and band assignments based on ab initio calculations and experimental data are presented.

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