Hydrogen bonds in crystalline D-alanine: diffraction and spectroscopic evidence for differences between

Ezequiel A. Belo; Jose Enedilton Medeiros Pereira; Paulo T.C. Freire; Dimitri N. Argyriou; Juergen Eckert; Heloisa Nunes Bordallo

doi:10.1107/S2052252517015573

Hydrogen bonds in crystalline D-alanine: diffraction and spectroscopic evidence for differences between

Ezequiel A. Belo, Jose Enedilton Medeiros Pereira, Paulo T.C. Freire, Dimitri N. Argyriou, Juergen Eckert, Heloisa Nunes Bordallo

Xray and Neutron Science

4 Citations (Scopus)

56 Downloads (Pure)

Abstract

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.

Original language	English
Journal	IUCrJ
Volume	5
Issue number	Part: 1
Pages (from-to)	6-12
Number of pages	6
ISSN	2052-2525
DOIs	https://doi.org/10.1107/S2052252517015573
Publication status	Published - 5 Jan 2018

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title = "Hydrogen bonds in crystalline D-alanine: diffraction and spectroscopic evidence for differences between",

abstract = "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.",

author = "Belo, {Ezequiel A.} and {Medeiros Pereira}, {Jose Enedilton} and Freire, {Paulo T.C.} and Argyriou, {Dimitri N.} and Juergen Eckert and {Nunes Bordallo}, Heloisa",

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T1 - Hydrogen bonds in crystalline D-alanine

T2 - diffraction and spectroscopic evidence for differences between

AU - Belo, Ezequiel A.

AU - Medeiros Pereira, Jose Enedilton

AU - Freire, Paulo T.C.

AU - Argyriou, Dimitri N.

AU - Eckert, Juergen

AU - Nunes Bordallo, Heloisa

PY - 2018/1/5

Y1 - 2018/1/5

N2 - 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.

AB - 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.

U2 - 10.1107/S2052252517015573

DO - 10.1107/S2052252517015573

M3 - Journal article

C2 - 29354266

SN - 2052-2525

VL - 5

SP - 6

EP - 12

JO - IUCrJ

JF - IUCrJ

IS - Part: 1

ER -

Hydrogen bonds in crystalline D-alanine: diffraction and spectroscopic evidence for differences between

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