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Issue 29, 2006
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Assigning powders to crystal structures by high-resolution 1H–1H double quantum and 1H–13C J-INEPT solid-state NMR spectroscopy and first principles computation. A case study of penicillin G

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Abstract

We show how powder samples at natural isotopic abundance can be assigned to crystal structures by using high-resolution proton and carbon-13 solid-state NMR spectra in combination with first principles calculations. Homonuclear proton double-quantum spectra in combination with through-bond proton–carbon HSQC spectra are used to assign the NMR spectra. We then show that the proton chemical shifts can be included in the process of assigning the spectra to a crystal structure using first principles calculations. The method is demonstrated on the K salt of penicillin G.

Graphical abstract: Assigning powders to crystal structures by high-resolution 1H–1H double quantum and 1H–13C J-INEPT solid-state NMR spectroscopy and first principles computation. A case study of penicillin G

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Publication details

The article was received on 11 Apr 2006, accepted on 07 Jun 2006 and first published on 20 Jun 2006


Article type: Paper
DOI: 10.1039/B605227D
Citation: Phys. Chem. Chem. Phys., 2006,8, 3418-3422
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    Assigning powders to crystal structures by high-resolution 1H–1H double quantum and 1H–13C J-INEPT solid-state NMR spectroscopy and first principles computation. A case study of penicillin G

    N. Mifsud, B. Elena, C. J. Pickard, A. Lesage and L. Emsley, Phys. Chem. Chem. Phys., 2006, 8, 3418
    DOI: 10.1039/B605227D

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