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Exploiting the synergy of powder x-ray diffraction and solid-state NMR spectroscopy in structure determination of organic molecular solids
Cardiff University.
Cardiff University.
Cardiff University.
Luleå University of Technology, Department of Civil, Environmental and Natural Resources Engineering, Sustainable Process Engineering.ORCID iD: 0000-0003-1067-7990
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2013 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 117, no 23, p. 12258-12265Article in journal (Refereed) Published
Abstract [en]

We report a strategy for structure determination of organic materials in which complete solid-state nuclear magnetic resonance (NMR) spectral data is utilized within the context of structure determination from powder X-ray diffraction (XRD) data. Following determination of the crystal structure from powder XRD data, first-principles density functional theory-based techniques within the GIPAW approach are exploited to calculate the solid-state NMR data for the structure, followed by careful scrutiny of the agreement with experimental solid-state NMR data. The successful application of this approach is demonstrated by structure determination of the 1:1 cocrystal of indomethacin and nicotinamide. The 1H and 13C chemical shifts calculated for the crystal structure determined from the powder XRD data are in excellent agreement with those measured experimentally, notably including the two-dimensional correlation of 1H and 13C chemical shifts for directly bonded 13C-1H moieties. The key feature of this combined approach is that the quality of the structure determined is assessed both against experimental powder XRD data and against experimental solid-state NMR data, thus providing a very robust validation of the veracity of the structure

Place, publisher, year, edition, pages
2013. Vol. 117, no 23, p. 12258-12265
National Category
Physical Chemistry Other Health Sciences
Research subject
Chemistry of Interfaces; Health Science
Identifiers
URN: urn:nbn:se:ltu:diva-12151DOI: 10.1021/jp4041106ISI: 000320640500042PubMedID: 24386493Scopus ID: 2-s2.0-84879075787Local ID: b3aeeaf3-8d2f-45e1-a42c-a1b3a6da10a6OAI: oai:DiVA.org:ltu-12151DiVA, id: diva2:985101
Note
Validerad; 2013; 20130627 (ysko)Available from: 2016-09-29 Created: 2016-09-29 Last updated: 2023-09-05Bibliographically approved

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Antzutkin, OlegVelaga, Sitaram

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