Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 117, Issue 23, Pages 12258-12265Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp4041106
Keywords
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Funding
- EPSRC [EP/J010510/1]
- BBSRC
- University of Warwick
- Birmingham Science City Advanced Materials Project 1
- Birmingham Science City Advanced Materials Project 2
- Advantage West Midlands (AWM)
- European Regional Development Fund (ERDF)
- EPSRC [EP/J010510/1, EP/F017901/1] Funding Source: UKRI
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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 H-1 and C-13 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 H-1 and C-13 chemical shifts for directly bonded C-13-H-1 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.
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