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 |
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Authors: | Mifsud Nicolas Elena Bénédicte Pickard Chris J Lesage Anne Emsley Lyndon |
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Institution: | 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. |
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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. |
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