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

Pawlukojć, A.; Leciejewicz, J.; Ramirez‐Cuesta, Anibal J.; Nowicka‐Scheibe, J.

doi:10.1016/j.saa.2004.09.012

Cited by 217 publications

(188 citation statements)

References 9 publications

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“…It is important to stress that the free molecule calculated frequencies that meet this criterion were only those modes related to carbon backbone torsion. Similar results were obtained by Pawlucojk et al [14]. The corresponding bands in the crystal calculation showed better agreement with experimental values with a larger set of concordant bands.…”

supporting

confidence: 89%

“…Figure 1 shows the X-ray powder diffraction pattern of the studied sample. The Rietveld refinement indicated that the predominant phase is orthorhombic (P 2 1 2 1 2 1 space group) with unit cell parameters a = 8.09758 (8) findings are consistent with others previously reported in the literature [13,14]. Figure 2 shows the Raman spectra of L-cysteine I at 30 and 300 K. A clear energy threshold at 500 cm −1 (60 meV) could be observed.…”

supporting

confidence: 87%

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Anharmonic transitions in nearly dry l-cysteine I

Lima

Sato

Martins

et al. 2012

J. Phys.: Condens. Matter

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Two special dynamical transitions of universal character have been recently observed in macromolecules at TD ∼ 180−220 K and T * ∼ 100 K. Despite their relevance, a complete understanding of the nature of these transitions and their consequences for the bio-activity of the macromolecule is still lacking. Our results and analysis concerning the temperature dependence of structural, vibrational and thermodynamical properties of the orthorhombic polymorph of the amino acid L-cysteine (at a hydration level of 3.5%) indicated that the two referred temperatures define the triggering of very simple and specific events that govern all the biochemical interactions of the biomolecule: activation of rigid rotors (T < T * ), phonon-phonon interactions with phonons of water dimer (T * < T < TD), and water rotational barriers surpassing (T > TD).

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supporting

confidence: 89%

supporting

confidence: 87%

Anharmonic transitions in nearly dry l-cysteine I

Lima

Sato

Martins

et al. 2012

J. Phys.: Condens. Matter

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“…The absorption peaks due to thiol S-H group of L-cysteine lies in 2546 or 2540 cm -1 and this S-H stretching mode is shifted to 2521 or 2562 cm -1 in case of LCHB. Additional evidences for the zwitterionic monolayer is the in-plane bending and asymmetric stretching assigned to the 1215 -866 cm -1 region 12,13 . The sulfur containing amino acid cystine vibrations, in particular S-S and S-H stretching vibrations, are comparable with pure and complexes of L-cystine.…”

Section: Ftir Analysismentioning

confidence: 99%

Analysis on the Growth and Characterization of a Non-linear Optical Single Crystal: L-Cystine Dihydrobromide

Mohammed

Arulappan

Ganesan³

et al. 2015

Mat. Res.

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Nonlinear optical single crystals of L-cystine dihydrobromide (LCHB) have been grown by slow evaporation method. Single crystal X-ray diffraction analysis revealed the crystal system and lattice parameter values. Powder X-ray diffraction analyses have been carried out and the diffraction patterns have been indexed. Fourier transform infrared (FTIR) analysis confirms the various functional groups present in the grown crystal. The thermal behavior of the grown crystal was investigated by DTA and TGA analysis. The optical properties of the crystals were determined using UV-Visible transmittance spectrum. The dielectric constant and dielectric loss of the crystal are studied as a function of frequency for various temperatures. The SHG efficiency of the crystal is studied using the Kurtz and Perry technique.

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“…They allow the exploration of the geometrical structure using neutrons 48 and X-rays 49 and the vibrational spectra with inelastic incoherent neutron scattering, Raman measurements, and IR spectroscopy. 48 Ab initio studies were performed for 324 possible structures for the gas phase molecule. 42 At the highest theoretical level 42 stable or metastable conformations could be identified.…”

mentioning

confidence: 99%

DFT studies using supercells and projector‐augmented waves for structure, energetics, and dynamics of glycine, alanine, and cysteine

et al. 2007

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A large variety of gas phase conformations of the amino acids glycine, alanine, and cysteine is studied by numerically efficient semi-local gradient-corrected density functional theory calculations using a projector-augmented wave scheme and periodic boundary conditions. Equilibrium geometries, conformational energies, dipole moments, vibrational modes, and IR optical spectra are calculated from first principles. A comparison of our results with values obtained from quantum-chemistry methods with localized basis sets and nonlocal exchange-correlation functionals as well as with experimental data is made. For conformations containing strong intramolecular hydrogen bonds deviations in their energetic ordering occur, which are traced back to different treatments of spatial nonlocality in the exchange-correlation functional. However, even for these structures, the comparison of calculated and measured vibrational frequencies shows satisfying agreement.

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

Cited by 217 publications

References 9 publications

Anharmonic transitions in nearly dry l-cysteine I

Anharmonic transitions in nearly dry l-cysteine I

Analysis on the Growth and Characterization of a Non-linear Optical Single Crystal: L-Cystine Dihydrobromide

DFT studies using supercells and projector‐augmented waves for structure, energetics, and dynamics of glycine, alanine, and cysteine

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