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Elucidating the crystal structure of DL-Arginine by combined powder X-ray diffraction data analysis and periodic DFT-D calculations

Hughes, Colan Evan, Boughdiri, Ines, Bouakkaz, Clement, Williams, Philip Andrew and Harris, Kenneth David Maclean 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
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: 30 Jun 2019 08:01
URI: http://orca.cf.ac.uk/id/eprint/107109

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