title: Solid-State (17)O NMR of Oxygen-Nitrogen Singly Bonded Compounds: Hydroxylammonium Chloride and Sodium Trioxodinitrate (Angeli's Salt).
abstract: We report a solid-state NMR study of (17)O-labeled hydroxylammonium chloride ([H(17)O-NH3]Cl) and sodium trioxodinitrate monohydrate (Na2[(17)ONNO2]·H2O, Angeli's salt). The common feature in these two compounds is that they both contain oxygen atoms that are singly bonded to nitrogen. For this class of oxygen-containing functional groups, there is very limited solid-state (17)O NMR data in the literature. In this work, we experimentally measured the (17)O chemical shift and quadrupolar coupling tensors. With the aid of plane-wave DFT computation, the (17)O NMR tensor orientations were determined in the molecular frame of reference. We found that the characteristic feature of an O-N single bond is that the (17)O nucleus exhibits a large quadrupolar coupling constant (13-15 MHz) but a rather small chemical shift anisotropy (100-250 ppm), in sharp contrast with the nitroso (O═N) functional group for which both quantities are very large (e.g., 16 MHz and 3000 ppm, respectively).
authors.affiliation: †Department of Chemistry, Queen's University, 90 Bader Lane, Kingston, Ontario K7L 3N6, Canada.
authors.forename: Jiasheng
authors.initials: J
authors.lastname: Lu
authors.affiliation: †Department of Chemistry, Queen's University, 90 Bader Lane, Kingston, Ontario K7L 3N6, Canada.
authors.forename: Xianqi
authors.initials: X
authors.lastname: Kong
authors.affiliation: †Department of Chemistry, Queen's University, 90 Bader Lane, Kingston, Ontario K7L 3N6, Canada.|‡Department of Chemistry, University of Ottawa, 10 Marie Curie, Ottawa, Ontario K1N 6N5, Canada.
authors.forename: Victor
authors.initials: V
authors.lastname: Terskikh
authors.affiliation: †Department of Chemistry, Queen's University, 90 Bader Lane, Kingston, Ontario K7L 3N6, Canada.
authors.forename: Gang
authors.initials: G
authors.lastname: Wu
mesh_terms: D016880:Anisotropy; D006861:Hydrogen Peroxide / Q000737:chemistry; D019811:Hydroxylamine / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D008956:Models, Chemical; D009573:Nitrites / Q000737:chemistry*; D009584:Nitrogen / Q000737:chemistry; D010100:Oxygen / Q000737:chemistry; D010103:Oxygen Isotopes / Q000737:chemistry
chemical_list: D009573:Nitrites; D010103:Oxygen Isotopes; C021229:oxyhyponitrite; D019811:Hydroxylamine; D006861:Hydrogen Peroxide; D009584:Nitrogen; D010100:Oxygen