Hydrogen bonds in crystalline d-alanine: diffraction and spectroscopic evidence for differences between enantiomers
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 di...
| Main Authors: | , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
International Union of Crystallography
2018-01-01
|
| Series: | IUCrJ |
| Subjects: | |
| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S2052252517015573 |
| id |
doaj-f67c959ffd4e42728225b92add8d6722 |
|---|---|
| record_format |
Article |
| spelling |
doaj-f67c959ffd4e42728225b92add8d67222020-11-24T21:40:44ZengInternational Union of CrystallographyIUCrJ2052-25252018-01-015161210.1107/S2052252517015573fs5149Hydrogen bonds in crystalline d-alanine: diffraction and spectroscopic evidence for differences between enantiomersEzequiel A. Belo0Jose E. M. Pereira1Paulo T. C. Freire2Dimitri N. Argyriou3Juergen Eckert4Heloisa N. Bordallo5Faculdade de Física, Universidade Federal do Pará, Belém, Pará, BrazilNiels Bohr Institute, University of Copenhagen, Universitetsparken 5, Copenhagen, 2100, DenmarkDepartamento de Física, Universidade Federal do Ceará, Fortaleza, Ceará, BrazilEuropean Spallation Source, 176, SE-221 00 Lund, SwedenDepartment of Chemistry, University of South Florida, 4202 East Fowler Ave, Tampa, FL 33620, USANiels Bohr Institute, University of Copenhagen, Universitetsparken 5, Copenhagen, 2100, DenmarkEnantiomeric 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.http://scripts.iucr.org/cgi-bin/paper?S2052252517015573chiralitystructure analysisconfigurational changedensity-functional-theory-based methodsphase transitionsintermolecular interactionsproperties of solidshydrogen bondingmaterials science |
| collection |
DOAJ |
| language |
English |
| format |
Article |
| sources |
DOAJ |
| author |
Ezequiel A. Belo Jose E. M. Pereira Paulo T. C. Freire Dimitri N. Argyriou Juergen Eckert Heloisa N. Bordallo |
| spellingShingle |
Ezequiel A. Belo Jose E. M. Pereira Paulo T. C. Freire Dimitri N. Argyriou Juergen Eckert Heloisa N. Bordallo Hydrogen bonds in crystalline d-alanine: diffraction and spectroscopic evidence for differences between enantiomers IUCrJ chirality structure analysis configurational change density-functional-theory-based methods phase transitions intermolecular interactions properties of solids hydrogen bonding materials science |
| author_facet |
Ezequiel A. Belo Jose E. M. Pereira Paulo T. C. Freire Dimitri N. Argyriou Juergen Eckert Heloisa N. Bordallo |
| author_sort |
Ezequiel A. Belo |
| title |
Hydrogen bonds in crystalline d-alanine: diffraction and spectroscopic evidence for differences between enantiomers |
| title_short |
Hydrogen bonds in crystalline d-alanine: diffraction and spectroscopic evidence for differences between enantiomers |
| title_full |
Hydrogen bonds in crystalline d-alanine: diffraction and spectroscopic evidence for differences between enantiomers |
| title_fullStr |
Hydrogen bonds in crystalline d-alanine: diffraction and spectroscopic evidence for differences between enantiomers |
| title_full_unstemmed |
Hydrogen bonds in crystalline d-alanine: diffraction and spectroscopic evidence for differences between enantiomers |
| title_sort |
hydrogen bonds in crystalline d-alanine: diffraction and spectroscopic evidence for differences between enantiomers |
| publisher |
International Union of Crystallography |
| series |
IUCrJ |
| issn |
2052-2525 |
| publishDate |
2018-01-01 |
| description |
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. |
| topic |
chirality structure analysis configurational change density-functional-theory-based methods phase transitions intermolecular interactions properties of solids hydrogen bonding materials science |
| url |
http://scripts.iucr.org/cgi-bin/paper?S2052252517015573 |
| work_keys_str_mv |
AT ezequielabelo hydrogenbondsincrystallinedalaninediffractionandspectroscopicevidencefordifferencesbetweenenantiomers AT joseempereira hydrogenbondsincrystallinedalaninediffractionandspectroscopicevidencefordifferencesbetweenenantiomers AT paulotcfreire hydrogenbondsincrystallinedalaninediffractionandspectroscopicevidencefordifferencesbetweenenantiomers AT dimitrinargyriou hydrogenbondsincrystallinedalaninediffractionandspectroscopicevidencefordifferencesbetweenenantiomers AT juergeneckert hydrogenbondsincrystallinedalaninediffractionandspectroscopicevidencefordifferencesbetweenenantiomers AT heloisanbordallo hydrogenbondsincrystallinedalaninediffractionandspectroscopicevidencefordifferencesbetweenenantiomers |
| _version_ |
1725924894756044800 |