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A combined first principles computational and solid-state NMR study of a molecular crystal: flurbiprofen.

Abstract:

The 1H, 13C and 19F magic-angle spinning NMR spectra have been recorded for Form 1 of flurbiprofen. In the case of 19F, spinning sideband analysis has produced data for the components of the shielding tensor. The chemical shift of the hydrogen-bonded proton was found to be 14.0 ppm. Shielding parameters for all three nuclei have been calculated using Density Functional Theory (DFT) together with the Gauge Including Projector Augmented Wave (GIPAW) method which takes full allowance for the rep...

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Publication status:
Published

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Publisher copy:
10.1039/b500674k

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Volume:
7
Issue:
7
Pages:
1402-1407
Publication date:
2005-04-05
DOI:
EISSN:
1463-9084
ISSN:
1463-9076
URN:
uuid:499e20e4-9074-41aa-99f7-cff5fb8e25e4
Source identifiers:
175636
Local pid:
pubs:175636

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