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Showing 1 to 20 of 21 for “"NMR-parameters"”.
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The Use of Double Resonance in Obtaining Nmr Parameters
Made available in DSpace on 2014-12-09T17:35:40Z (GMT). No. of bitstreams: 1 6706614.pdf: 4596042 bytes, checksum: 3aefa796749f736a421a03823f542f1a (MD5) Previous issue date: 1966
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Crystallography of Pharmaceuticals: Ways to improve efficiency and assessing the fragment-based approach for enhanced polymorph discrimination
Nuclear magnetic resonance (NMR) crystallography is an emerging method that combines experimental and computational data to perform various characterization tasks, such as structure determination, validation, and refinement. NMR crystallography can be used to determine the crystal structures of …
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A Deuterium Nuclear Magnetic Resonance Study of Phospholipid and Glycosphingolipid Headgroup Structure
The results of nuclear magnetic resonance (NMR) experiments with various phospholipids and glycosphingolipids are used to derive structural and motional information about these molecules within lipid bilayers. Reasonable models of motion are inferred from various experimental results, and …
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Structural studies on Functional Materials using Solid-State NMR, Powder X-ray Diffraction and DFT Calculations
… One and two dimensional 31P and 17O solid state NMR experiments highlight subtle thermally induced structural changes in (MoO2)2P2O7 pyrophosphate, tungsten trioxide WO3 and negative thermal expansion ZrW2O8. DFT methods using CASTEP software to calculate 31P and 17O NMR parameters are performed …
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Karakterisering van Grubbs-tipe prekatalisatore met behulp van kernmagnetiese resonansspektroskopie
… in the development of new precatalysts. The NMR characterization could not cope with this. The NMR characterization mainly consists of 1H, 31P, COSY and rarely 13C. Due to the high natural abundance of 1H and 31P (99.98% and 100%), these experiments could be carried out quickly and easily. …
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Calculating Magnetic Properties of Materials Using Density Functional Theory
… first principles the orbital magnetization and NMR parameters of solids. It is shown how the orbital magnetization can be evaluated using an interpolation scheme allowing the use of a very fine mesh that would be impractical using other methods. We also show how NMR chemical shielding parameters …
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Non-destructive characterization of materials by single-sided NMR
NMR is a proved powerful method for the characterization of structure and motion in materials. Compared to other physical investigation methods, NMR provides unique information from a large variety of experiments, showing up in its different shapes as a unique tool for characterization of a large …
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Solid-State 17O NMR as a New Probe to Study Acyl-Enzyme Intermediates
This thesis reports on a combined solid-state 17O NMR and quantum mechanical study of three acyl-enzyme intermediates: p-N,N-dimethylaminobenzoyl-chymotrypsin (DAB-CHT), trans¬¬-¬o-methoxycinnamoyl-chymotrypsin (oMC-CHT), and trans-p-methoxycinnamoyl-chymotrypsin (pMC-CHT). At pH 7.8, the three …
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Optimization of solvent suppression sequences for NMR analysis of aqueous solutions
… use of deuterated solvents is precluded in the NMR analysis of biomolecules in their natural environment, pre-saturation solvent suppression pulse sequences are frequently employed to avoid interference from the overbearing solvent signal. However, these sequences generally require extensive …
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NMR methods for strongly inhomogeneous magnetic fields : application on elastomers using the NMR-MOUSE
… of this work are related to the methodology of NMR in grossly inhomogeneous fields, especially of the NMR-MOUSE, and its applications in the material science. The results of the investigations can be summarized as follows: 1. An attempt was made to detect high resolution spectra in elastomers by …
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Bis-and tris (amidine) fluoroboron cations and related systems studies by Multinuclear NMR and fast atom bombardment mass spectometry
… species which were detected by 19p and 11B NMR spectrometry. The displacement reaction of CI- from these D.BFnCI3-n (n = 1 and 2) species by the second entering ligand is much faster than in other nitrogen donor containing systems which have been previously studied. Tetramethylguanidine, …
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Solid State Nuclear Magnetic Resonance of Quadrupolar Nuclei (Nmr)
… have been studied by both aluminum and sodium NMR. Ordering in feldspars is characterized by showing defined quadrupolar features whereas disordered phases lack any structure in their lineshapes. There is no evidence for octahedral aluminum in the feldspar glasses studied. The glass spectra are …
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Chelated fluoroboron cations : synthesis and multinuclear nmr studies
… tertiaryamine and aromatic donors leads to nmr parameters that are significantly different then their (D)2BF2+ relatives (D =monod~ntate t-amines or pyridines). The chelated haloboron cations (DD)BFCI+, and (DD)BFBr+ were generated from D.BFX2 adducts for all ligands that form BF2+ cations …
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On the way to molecular optical switches : a solid state NMR study of trans-cinnamic acids
… acids is compared using 13C solid-state NMR spectroscopic techniques with the aid of theoretical calculations of the relevant NMR parameters. The kinetics of the reaction is monitored by means of 13C cross polarization spectra under magic angle spinning and analyzed with a model, which …
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An NMR Study on Solvent-Polymer Interactions
… will be probed. Nuclear Magnetic Resonance (NMR) spectrometric techniques will be used to characterize solvent-polymer interactions.</p> <p> The cross-linked polymer system studied was the polymer ethylene glycol dimethacrylate (EGDMA) with methylmethacrylate (MMA). A splitting of the solvent …
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Ab Initio Anode Materials Discovery for Li- and Na-Ion Batteries
… are correlated to different ionic motifs and NMR chemical shielding is predicted from first principles. An electronic structure analysis of the Li-P and Na-P compounds is performed and its implication on the anode performance is discussed. The study is concluded by exploring the addition of …
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Solid state NMR studies of oxide superconductors and related materials
… 1 briefly reviews the basic theory of the NMR parameters of metals in the normal and superconducting state and the nuclear resonance properties of quadrupole nuclei. Chapter 2 introduces a new oxygen-17 labeling technique using $\sp{17}$O$\sb2$ as the source and the possible mechanisms …
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SYNTHESIS, BIOLOGICAL ACTIVITY AND CONFORMATIONAL ANALYSIS OF FRAGMENT ANALOGUES OF ALPHA-MELANOTROPIN (PEPTIDE, STRUCTURE-FUNCTION, PHENYLGLYCINE, NMR, TETRAHYDROISOQUINOLINE-3-CARBOXYLATE).
… analysis by both proton and carbon-13 NMR was performed. The conformational preferences of the backbone were examined by analyzing: (1) the alpha proton chemical shifts; (2) the amide proton chemical shifts; (3) the amide proton coupling constants; and (4) the amide proton temperature …
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A study of selected water-soluble hydrazyl free radicals
… of water and a series of organic solvents on ¹H NMR parameters of the sulfohydrazine salts and on EPR parameters of the sulfohydrazyl salts. In general, both EPR (i.e., A[¹⁴N]) and NMR (i.e., chemical shift of the hydrazinic proton) parameters studied were relatively insensitive to the H-bonding …
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Development of a saposin A based native-like phospholipid bilayer system for NMR studies
… proteins in SapA lipid nanoparticles using NMR spectroscopy. We first explore the mechanism of SapA lipid nanoparticle formation for the purpose of establishing an incorporation protocol that can be applied to most membrane proteins. The effect of pH and the presence of detergents on the …
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