Hughes, Colan Evan, Boughdiri, Ines, Bouakkaz, Clement, Williams, Philip Andrew and Harris, Kenneth David Maclean ORCID: https://orcid.org/0000-0001-7855-8598 2018. Elucidating the crystal structure of DL-Arginine by combined powder X-ray diffraction data analysis and periodic DFT-D calculations. Crystal Growth and Design 18 (1) , pp. 42-46. 10.1021/acs.cgd.7b01412 |
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Abstract
Among the 20 directly encoded proteinogenic amino acids, arginine is one of five remaining cases for which the crystal structure of a racemic crystalline phase has not yet been reported. In this paper, the crystal structure of DLarginine is determined by exploiting modern methods for analysis of powder X-ray diffraction data, in conjunction with periodic DFT-D calculations. The crystal structure of DLarginine provides interesting contrasts and comparisons to that of the enantiomerically pure crystalline phase (L-arginine), which was also determined recently from powder X-ray diffraction data.
Item Type: | Article |
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Date Type: | Publication |
Status: | Published |
Schools: | Advanced Research Computing @ Cardiff (ARCCA) Chemistry |
Subjects: | Q Science > QD Chemistry |
Publisher: | American Chemical Society |
ISSN: | 1528-7483 |
Date of First Compliant Deposit: | 28 November 2017 |
Date of Acceptance: | 27 November 2017 |
Last Modified: | 12 Nov 2023 08:28 |
URI: | https://orca.cardiff.ac.uk/id/eprint/107109 |
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