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

Mifsud N, Elena B, Pickard CJ, Lesage A, Emsley L

Laboratoire de Chimie (UMR 5182 ENS/CNRS), Laboratoire de Recherche Conventionné du CEA (DSV 23V/DSM 0432), Ecole Normale Supérieure de Lyon, 46, Allée d'Italie, 69364 Lyon, France.

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.

Published 20 July 2006 in Phys Chem Chem Phys, 8(29): 3418-22.
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