We report a comprehensive variable-temperature solid-state (17)O NMR study of three (17)O-labeled crystalline sulfonic acids: 2-aminoethane-1-sulfonic acid (taurine, T), 3-aminopropane-1-sulfonic (homotaurine, HT), and 4-aminobutane-1-sulfonic (ABSA). In the solid state, all compounds exist as zwitterionic structures, NH(3)(+)-R-SO(3)(-), in which SO(3)(-) group is involved various degrees O···H-N hydrogen bonding. High-quality spectra have been obtained for under both static magic angle...

Oxygen, oxygen, everywhere! Poor sensitivity has hindered the development of solid-state 17O NMR spectroscopy as a practical technique for structural elucidation protein complexes. However, this now changed and it been demonstrated that multinuclear 17O, 27Al, 13C parameters can be used to aid refinement protein-bound ligand molecule (see picture).

Ultrawideline (137)Ba SSNMR spectra of several barium-containing systems (barium nitrate, barium carbonate, chlorate monohydrate, chloride dihydrate, anhydrous chloride, and hydrogen phosphate) were acquired at two different magnetic field strengths (9.4 21.1 T) using frequency-stepped techniques. The recently reported WURST-QCPMG pulse sequence (O'Dell et al. Chem. Phys. Lett. 2008, 464, 97-102) is shown to be very useful for rapidly acquiring high signal-to-noise spectra. breadths the...

115In solid-state NMR (SSNMR) spectroscopy is applied to characterise a variety of low oxidation-state indium(I) compounds. static wideline SSNMR spectra several In(I) complexes were acquired with moderate and ultra-high field spectrometers (9.4 21.1 T, respectively). MAS obtained ultra-fast (>60 kHz) spinning speeds at T. In certain cases, variable-temperature (VT) experiments performed study dynamic behaviour phase transitions. The indium electric gradient (EFG) chemical shift (CS) tensor...

Nuclear magnetic resonance (NMR) spectra of quadrupolar nuclei (I > 1/2) in liquids often consist broad resonances, making it difficult to obtain useful chemical information. The poor NMR spectral resolution commonly observed for is a direct consequence nuclear quadrupole relaxation processes. Although all key aspects processes have been known decades within the framework Redfield theory, experimental data that cover wide range molecular motion are generally lacking. Here we report complete...

139 La solid-state NMR spectra, acquired at 21.1 and 11.7 T, have been used to evaluate the structural properties of lithium ion battery materials, 32 Li 16 Fe 6.4 O 67 3x 2/3–x TiO 3 . In particular, atomic-level disorder in second coordination sphere environment lanthanum these materials has indicated by observation a distribution asymmetry parameters quadrupolar coupling constants derived from experimental supported theoretical calculations. For comparison, obtained for two model...

27Al magic-angle spinning nuclear magnetic resonance (MAS NMR) and triple quantum (3Q) MAS NMR spectroscopy have been performed at 21.1 Tesla (T), as a direct probe of environment around Al in synthetic Ca-Tschermak's clinopyroxene, CaAlAlSiO6, henceforward referred to CaTs. For comparison, CaTs has also 14.1 T. The 3QMAS spectrum revealed various local environments octahedral tetrahedral Al, both ordered disordered, symmetrical, distorted. Rietveld refinement powder X‑ray diffraction data...

Twenty-five strontium-containing solids were characterized via (87)Sr NMR spectroscopy at natural abundance and high magnetic field strength (B0 = 21.14 T). Strontium nuclear quadrupole coupling constants in these compounds are sensitive to the strontium site symmetry range from 0 50.5 MHz. An experimental chemical shift scale is proposed, available data indicate a of approximately 550 ppm, -200 +350 ppm relative Sr(2+)(aq). In general, shielding increased with coordination number....

We report synthesis of 17 O-labeling and solid-state O NMR measurements three N-acyl imidazoles the type R-C( O)-Im: R = p-methoxycinnamoyl (MCA-Im), 4-(dimethylamino)benzoyl (DAB-Im), 2,4,6-trimethylbenzoyl (TMB-Im). Solid-state experiments allowed us to determine for first time quadrupole coupling chemical shift tensors in this class organic compounds. also determined crystal structures these compounds using single-crystal X-ray diffraction. The show that, while C(O)–N amide bond DAB-Im...

As we move toward a cookie-less world, the ability to track users' online activities for behavior targeting will be drastically reduced, making contextual an appealing alternative advertising platforms. Category-based displays ads on web pages that are relevant advertiser-targeted categories, according pre-defined taxonomy. Accurate page classification is key success of this approach. In paper, use multilingual Transformer-based transfer learning models classify in five high-impact...

Early X-ray fiber diffraction studies have established that the spontaneous gel formation of guanosine 5′-monophosphate (5′-GMP) under slightly acidic conditions (e.g., pH 5) results from self-assembly 5′-GMP into a helical structure in which hydrogen-bonded guanine bases form continuous helix with 15 nucleotides per 4 turns. For more than five decades, sense this is believed to be left-handed. Using multinuclear solid-state NMR and IR spectroscopic methods, we finally determined...

Solid ammine metal borohydrides [M(BH4)m(NH3)n, AMBs] are promising materials for low temperature, high capacity hydrogen generation. Retention of halide co-products, arising from typical mechanochemical synthetic methods, is shown to have negative impacts on dehydrogenation properties yttrium AMB. Halide-free and lanthanum AMBs, M(BH4)3(NH3)4, been synthesized directly by treatment MCl3 with 3 equiv NaBH4 in thf followed filtration, cooling, exposure liquid ammonia. The peak temperature the...

Sauerstoff, Sauerstoff überall! Ihre geringe Empfindlichkeit hat die Entwicklung der Festkörper-17O-NMR-Spektroskopie zu einer nützlichen Technik zur Aufklärung von Proteinkomplexstrukturen verhindert. Doch das sich nun geändert, und es wurde gezeigt, dass 17O-, 27Al-, 13C-Mehrkern-NMR-Parameter bei Verfeinerung Struktur eines proteingebundenen Ligandmoleküls helfen können.

Web page categorization has been extensively studied in the literature and successfully used to improve information retrieval, recommendation, personalization ad targeting. With new industry trend of not tracking users' online behavior without their explicit permission, using contextual targeting accurately understand web pages order display ads that are topically relevant becomes more important. This is challenging, however, because an request only contains URL a page. As result, there very...

Große Biomolekülsysteme wurden erstmals mithilfe der Festkörper-17O-NMR-Spektroskopie untersucht. G. Wu et al. zeigen in ihrer Zuschrift auf S. 8577 ff., dass qualitativ hochwertige Spektren von großen Protein-Ligand-Komplexen bei sehr starkem Magnetfeld (21 T) erhalten werden können. Die Empfindlichkeit Festkörper-17O-NMR-Experimenten dieser Feldstärke sollte die Untersuchung Biomolekülsystemen bis 300 kDa Größe ermöglichen.

The application of CF3-labeled Ru(III) anticancer complexes to magnetic resonance (MR) imaging tumour tissues is demonstrated. By combining anatomical chemical-shift selective (CHESS) with 19F (CSI) MR methods, we show that oxidation states and ligand-exchange processes the can be spatially encoded. Measurements on different tissue models, including a human breast adenocarcinoma tumour, validate these as theranostics for sensing targeting hypoxia.