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

A. Pawlukojć; J. Leciejewicz; A. J. Ramirez-Cuesta; J. Nowicka-Scheibe

doi:10.1016/j.saa.2004.09.012

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

A. Pawlukojć, J. Leciejewicz, A. J. Ramirez-Cuesta, J. Nowicka-Scheibe

Research output: Contribution to journal › Article › peer-review

219 Scopus citations

Abstract

Inelastic incoherent neutron scattering (IINS) spectra were obtained at 10 K 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 d₄-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.

Original language	English
Pages (from-to)	2474-2481
Number of pages	8
Journal	Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
Volume	61
Issue number	11-12
DOIs	https://doi.org/10.1016/j.saa.2004.09.012
State	Published - Sep 2005
Externally published	Yes

Funding

Work supported in part by the Centre of Excellence IDRANAP under Contract with European Commission ICA1-CT-2000-70023, and by the Romanian Ministry of Education and Research.

Keywords

Ab initio calculations
Amino acids
Inelastic neutron scattering
Infrared spectrum
L-Cysteine
Raman spectrum

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10.1016/j.saa.2004.09.012

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title = "L-Cysteine: Neutron spectroscopy, Raman, IR and ab initio study",

abstract = "Inelastic incoherent neutron scattering (IINS) spectra were obtained at 10 K 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 d4-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.",

keywords = "Ab initio calculations, Amino acids, Inelastic neutron scattering, Infrared spectrum, L-Cysteine, Raman spectrum",

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T1 - L-Cysteine

T2 - Neutron spectroscopy, Raman, IR and ab initio study

AU - Pawlukojć, A.

AU - Leciejewicz, J.

AU - Ramirez-Cuesta, A. J.

AU - Nowicka-Scheibe, J.

PY - 2005/9

Y1 - 2005/9

N2 - Inelastic incoherent neutron scattering (IINS) spectra were obtained at 10 K 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 d4-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.

AB - Inelastic incoherent neutron scattering (IINS) spectra were obtained at 10 K 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 d4-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.

KW - Ab initio calculations

KW - Amino acids

KW - Inelastic neutron scattering

KW - Infrared spectrum

KW - L-Cysteine

KW - Raman spectrum

UR - https://www.scopus.com/pages/publications/22844442490

U2 - 10.1016/j.saa.2004.09.012

DO - 10.1016/j.saa.2004.09.012

M3 - Article

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AN - SCOPUS:22844442490

SN - 1386-1425

VL - 61

SP - 2474

EP - 2481

JO - Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

JF - Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

IS - 11-12

ER -

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

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