Vibrational dynamics of crystalline L-alanine

Bordallo, H. N.; Eckert, J.; Barthes, Mariette

doi:10.2172/548667

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“…l -Alanine is one of the smallest amino acids, having only a CH 3 side group. The low-frequency vibrations of crystalline l -alanine have been studied intensively using far-IR, − THz, − Raman, ,− neutron scattering, ,,,,− NMR, , piezoelectric and dielectric spectroscopy. High-quality far-IR , and Raman , spectra have been recorded at temperatures below 15 K. The thermal energy at 15 K corresponds to 10.5 cm –1 .…”

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confidence: 99%

Intramolecular Vibrations in Low-Frequency Normal Modes of Amino Acids: l-Alanine in the Neat Solid State

et al. 2015

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This paper presents a theoretical analysis of the low-frequency phonons of L-alanine by using the solid-state density functional theory at the Γ point. We are particularly interested in the intramolecular vibrations accessing low-frequency phonons via harmonic coupling with intermolecular vibrations. A new mode-analysis method is introduced to quantify the vibrational characteristics of such intramolecular vibrations. We find that the torsional motions of COO(-) are involved in low-frequency phonons, although COO(-) is conventionally assumed to undergo localized torsion. We also find the broad distributions of intramolecular vibrations relevant to important functional groups of amino acids, e.g., the COO(-) and NH3(+) torsions, in the low-frequency phonons. The latter finding is illustrated by the concept of frequency distribution of vibrations. These findings may lead to immediate implications in other amino acid systems.

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