title: 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.
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.
authors.affiliation: 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.
authors.forename: Nicolas
authors.initials: N
authors.lastname: Mifsud
authors.forename: Bénédicte
authors.initials: B
authors.lastname: Elena
authors.forename: Chris J
authors.initials: CJ
authors.lastname: Pickard
authors.forename: Anne
authors.initials: A
authors.lastname: Lesage
authors.forename: Lyndon
authors.initials: L
authors.lastname: Emsley
mesh_terms: D000465:Algorithms; D002250:Carbon Radioisotopes; D003198:Computer Simulation; D003461:Crystallography / Q000379:methods*; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D019906:Nuclear Magnetic Resonance, Biomolecular / Q000379:methods*; D010400:Penicillin G / Q000032:analysis* / Q000737:chemistry*; D011208:Powders; D011522:Protons; D011789:Quantum Theory
chemical_list: D002250:Carbon Radioisotopes; D011208:Powders; D011522:Protons; D010400:Penicillin G