title: Combining insights from solid-state NMR and first principles calculation: applications to the 19F NMR of octafluoronaphthalene.
abstract: Advances in solid-state NMR methodology and computational chemistry are applied to the (19)F NMR of solid octafluoronaphthalene. It is demonstrated experimentally, and confirmed by density functional theory (DFT) calculations, that the spectral resolution in the magic-angle spinning spectrum is limited by the anisotropy of the bulk magnetic susceptibility (ABMS). This leads to the unusual observation that the resolution improves as the sample is diluted. DFT calculations provide assignments of each of the peaks in the (19)F spectrum, but the predictions are close to the limits of accuracy and correlation information from 2-D NMR is invaluable in confirming the assignments. The effects of non-Gaussian lineshapes on the use of 2-D NMR for mapping correlations of spectral frequencies (e.g. due to the ABMS) are also discussed.
authors.affiliation: Department of Chemistry, University of Durham, South Road, Durham, UKDH1 3LE.
authors.forename: Andrew J
authors.initials: AJ
authors.lastname: Robbins
authors.forename: William T K
authors.initials: WT
authors.lastname: Ng
authors.forename: Dominik
authors.initials: D
authors.lastname: Jochym
authors.forename: Thomas W
authors.initials: TW
authors.lastname: Keal
authors.forename: Stewart J
authors.initials: SJ
authors.lastname: Clark
authors.forename: David J
authors.initials: DJ
authors.lastname: Tozer
authors.forename: Paul
authors.initials: P
authors.lastname: Hodgkinson
mesh_terms: D016880:Anisotropy; D005240:Feasibility Studies; D005462:Fluorine Radioisotopes; D005466:Fluorocarbons / Q000737:chemistry* / Q000302:isolation & purification; D008279:Magnetic Resonance Imaging; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008280:Magnetics; D008956:Models, Chemical; D008968:Molecular Conformation; D015394:Molecular Structure; D009281:Naphthalenes / Q000737:chemistry* / Q000302:isolation & purification*
chemical_list: D005462:Fluorine Radioisotopes; D005466:Fluorocarbons; D009281:Naphthalenes; C523241:octafluoronaphthalene