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Vibrational analysis of amino acids and short peptides in hydrated media. I. L-glycine and L-leucine
- Source :
- Journal of Physical Chemistry B, Journal of Physical Chemistry B, American Chemical Society, 2007, 111 (6), pp.1470-1477. ⟨10.1021/jp0633953⟩
- Publication Year :
- 2007
- Publisher :
- HAL CCSD, 2007.
-
Abstract
- 1 - Article; Raman scattering and Fourier-transform infrared (FT-IR) attenuated transmission reflectance (ATR) spectra of two alpha-amino acids (alpha-AAs), i.e., glycine and leucine, were measured in H2O and D2O (at neutral pH and pD). This series of observed vibrational data gave us the opportunity to analyze vibrational features of both AAs in hydrated media by density functional theory (DFT) calculations at the B3LYP/6-31++G* level. Harmonic vibrational modes calculated after geometry optimization on the clusters containing each AA and 12 surrounding water molecules, which represent primary models for hydration scheme of amino acids, allowed us to assign the main observed peaks.
- Subjects :
- Infrared
Glycine
Analytical chemistry
010402 general chemistry
01 natural sciences
symbols.namesake
Leucine
Spectroscopy, Fourier Transform Infrared
0103 physical sciences
Materials Chemistry
Molecule
Deuterium Oxide
Physical and Theoretical Chemistry
chemistry.chemical_classification
Molecular Structure
010304 chemical physics
Chemistry
Water
Hydrogen Bonding
Hydrogen-Ion Concentration
0104 chemical sciences
Surfaces, Coatings and Films
Amino acid
Crystallography
Molecular vibration
symbols
Density functional theory
Peptides
Raman scattering
Subjects
Details
- Language :
- English
- ISSN :
- 15206106 and 15205207
- Database :
- OpenAIRE
- Journal :
- Journal of Physical Chemistry B, Journal of Physical Chemistry B, American Chemical Society, 2007, 111 (6), pp.1470-1477. ⟨10.1021/jp0633953⟩
- Accession number :
- edsair.doi.dedup.....c8d94916506cf4edefe7341c7a9895b0