chirality, structure analysis, configurational change, density-functional-theory-based methods, phase transitions, intermolecular interactions, properties of solids, hydrogen bonding, materials science
Digital Object Identifier (DOI)
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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Citation / Publisher Attribution
International Union of Crystallography Journal, v. 5, issue 1, p. 6-12
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Scholar Commons Citation
Belo, Ezequiel A.; Pereira, Jose E. M.; Freire, Paulo T.; Argyriou, Dimitri N.; Eckert, Juergen; and Bordallo, Heloisa N, "Hydrogen Bonds in Crystalline D-alanine: Diffraction and Spectroscopic Evidence for Differences Between Enantiomers" (2018). Chemistry Faculty Publications. 56.