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

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 in:
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 8, 29, 3418-3422
Year:
2006
Publisher:
ROYAL SOC CHEMISTRY
ISSN:
1463-9076
Laboratories:




 Record created 2015-01-08, last modified 2018-03-17


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