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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 NMRspectroscopy 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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Article information


Submitted
11 Apr 2006
Accepted
07 Jun 2006
First published
20 Jun 2006

Phys. Chem. Chem. Phys., 2006,8, 3418-3422
Article type
Paper

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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