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

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.

Authors:
ORCiD logo [1];  [2];  [3];  [4]; ORCiD logo [5]; ORCiD logo [6]
  1. Univ. Federal do Para, Para (Brazil); Univ. Federal do Ceara, Ceara (Brazil)
  2. Univ. of Copenhagen, Copenhagen (Denmark)
  3. Univ. Federal do Ceara, Ceara (Brazil)
  4. European Spallation Source, Lund (Sweden)
  5. Univ. of South Florida, Tampa, FL (United States); Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  6. Univ. of Copenhagen, Copenhagen (Denmark); Univ. of South Florida, Tampa, FL (United States)
Publication Date:
Research Org.:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org.:
Universities/Institutions; USDOE
OSTI Identifier:
1413544
Alternate Identifier(s):
OSTI ID: 1419750
Report Number(s):
LA-UR-17-21082
Journal ID: ISSN 2052-2525; IUCRAJ
Grant/Contract Number:
AC52-06NA25396; AC02-05CH11231
Resource Type:
Journal Article: Published Article
Journal Name:
IUCrJ
Additional Journal Information:
Journal Volume: 5; Journal Issue: 1; Journal ID: ISSN 2052-2525
Publisher:
International Union of Crystallography
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Biological Science; Inorganic and Physical Chemistry; chirality; structure analysis; configurational change; density-functional-theory-based methods; phase transitions; intermolecular interactions; properties of solids; hydrogen bonding; materials science

Citation Formats

Belo, Ezequiel A., Pereira, Jose E. M., Freire, Paulo T. C., Argyriou, Dimitri N., Eckert, Juergen, and Bordallo, Heloisa N.. Hydrogen bonds in crystalline D-alanine: diffraction and spectroscopic evidence for differences between enantiomers. United States: N. p., 2018. Web. doi:10.1107/S2052252517015573.
Belo, Ezequiel A., Pereira, Jose E. M., Freire, Paulo T. C., Argyriou, Dimitri N., Eckert, Juergen, & Bordallo, Heloisa N.. Hydrogen bonds in crystalline D-alanine: diffraction and spectroscopic evidence for differences between enantiomers. United States. doi:10.1107/S2052252517015573.
Belo, Ezequiel A., Pereira, Jose E. M., Freire, Paulo T. C., Argyriou, Dimitri N., Eckert, Juergen, and Bordallo, Heloisa N.. Mon . "Hydrogen bonds in crystalline D-alanine: diffraction and spectroscopic evidence for differences between enantiomers". United States. doi:10.1107/S2052252517015573.
@article{osti_1413544,
title = {Hydrogen bonds in crystalline D-alanine: diffraction and spectroscopic evidence for differences between enantiomers},
author = {Belo, Ezequiel A. and Pereira, Jose E. M. and Freire, Paulo T. C. and Argyriou, Dimitri N. and Eckert, Juergen and Bordallo, Heloisa N.},
abstractNote = {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.},
doi = {10.1107/S2052252517015573},
journal = {IUCrJ},
number = 1,
volume = 5,
place = {United States},
year = {Mon Jan 01 00:00:00 EST 2018},
month = {Mon Jan 01 00:00:00 EST 2018}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record at 10.1107/S2052252517015573

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