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chirality, structure analysis, configurational change, density-functional-theory-based methods, phase transitions, intermolecular interactions, properties of solids, hydrogen bonding, materials science

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Enantiomeric amino acids have specific physiological functions in complex biological systems. Systematic studies focusing on the solid-state properties of D-amino acids are, however, still limited. To shed light on this field, structural and spectroscopic studies of D-alanine using neutron powder diffraction, polarized Raman scattering and ab initio calculations of harmonic vibrational frequencies were carried out. Clear changes in the number of vibrational modes are observed as a function of temperature, which can be directly connected to variations of the N—D bond lengths. These results reveal dissimilarities in the structural properties of D-alanine compared with L-alanine.

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International Union of Crystallography Journal, v. 5, issue 1, p. 6-12

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