We have derived analytical expressions for determining the orientation of high-symmetry single crystals from line-crossings in a single rotation plot. We demonstrate the utility of the method using the strontium-87 resonance in strontium nitrate. Employing our new method, which we call orientation of single crystals using linear approximations to NMR transits (OSCULANT), in combination with fou...

We report a multinuclear solid-state ( (23)Na, (39)K, (87)Rb, (133)Cs) NMR study of tetraphenylborate salts, M[BPh 4] (M = Na, K, Rb, Cs). These compounds are isostructural in the solid state with the alkali metal ion surrounded by four phenyl groups resulting in strong cation-pi interactions. From analyses of solid-state NMR spectra obtained under stationary and magic-angle spinning (MAS) cond...

The Mossbauer effect associated with (129)I, (125)Te, and (57)Fe has been applied to investigate structural properties of the axial ligands in ferric-high spin hematoheme-I, hematoheme-Te, and hematoheme-histidine-iodide. The magnitude and sign of the (129)I quadrupole coupling constant (e(2)qQ) and the isomer shift, as deduced from the Mossbauer effect spectra, are consistent with an axial, s-...

A computational study at the level density functional theory (DFT) was carried out to investigate the influences of Si and C-doping on the N and Al quadrupole coupling constant in the (10, 0) zigzag single – walled Aluminum-Nitride nanotube (AlNNT). To this aim, a 1.16nm, length of AlNNT consisting of 40 Al atoms and 40 N atoms were selected where the end atoms are capped by hydrogen atom. To f...

We studied the electric quadrupole interactions of Oxygen isotopes in a T i 0 2 single crystal. For l 3 0 and 1 9 0 nuclei, quadrupole coupling constants were measured by the /3-NMR technique, and for the 1 7 0 nucleus the FT-NMR technique was utilized. We synthesized a T i0 2 single crystal which was enriched in 1 7 0 up to 5 atom % to observe NMR signals without any perturbations from impurit...

Ab initio calculations of electric field gradients (EFG) and conversion to nuclear quadrupole coupling constants (NQCC) are described, with particular reference to N and l 0 , ' 'B . The correlation of EFG and NQCC for a series of boranes leads to the value 8.32 MHz/a.u. (0.0354 barn) for Q( n B). The structural variations of these microwave and single molecule calculations of 10, n B NQCC are ...

Multinuclear solid-state nuclear magnetic resonance studies (185/187Re, 55Mn, 75As, and 1H NMR) were undertaken on a series of polycrystalline inorganic salts incorporating diamagnetic XO4 groups, X being a half-integer quadrupolar nucleus. Exploiting data acquisition protocols that were recently developed for observing undistorted half-integer quadrupole central transitions, some of the larges...

From a consideration of odd-even intramolecular electron transfer processes in octahedrally co-ordinated transition metal complexes, two relationships have been derived. The first correlation describes 71 —> y3 optical electron transfer bands of the complexes K20sC l6 , K2IrCl6 , K2PtCl6 , K2PtCl4 as a function of the respective 35C1 nuclear quadrupole coupling constants. The second rela­ tions...