Simulation of quadrupole disturbed NMR field spectra by using the exact solution of the Hamiltonian: Application to zinc

Abstract

Simulation of quadrupole disturbed NMR field spectra by using perturbation theory and the triangle integration method J. Chem. Phys. 79, 4719 (1983); 10.1063/1.445613 Exact solutions for infiniterange spin HamiltoniansThe NMR signals of 67Zn in polycrystalline zinc metal have been observed at frequencies between 8.8 and 13 MHz. Because of the large quadrupole interaction, the spectra have been recorded by sweeping the magnetic field. In order to evaluate the spectra with high accuracy, we have developed a variational method which is based on the exact solution of the NMR-Hamiltonian, for calculating the transition fields, the appropriate transition intensities and from those field spectra. From the comparison between the simulated and the experimental spectra of Zn, we evaluated a quadrupole coupling constant e'qQlh of 12.73 (4) MHz, an isotropic Knight shift K i .. of 0.15 (3)% and an axial one K" of 0.03 (3)%. The results are discussed in comparison with already known data. 5468

High-Field Solid-State 67Zn NMR Spectroscopy of Several Zinc−Amino Acid Complexes

“…Table summarizes all 67 Zn SSNMR data that have been reported to date. These data include NMR studies on metallic zinc, − numerous simple inorganic compounds, − 19 small organozinc complexes, ,− and five zinc-containing macromolecules. ,− The data in Table have been classified according to the zinc coordination geometry in each system. Aside from zinc metal, which has a hexagonal close-packed structure, all other zinc atoms are found in sites of tetrahedral or octahedral coordination, with the former being more abundant.…”

Solid-state185/187Re NMR and GIPAW DFT study of perrhenates and Re2(CO)10: chemical shift anisotropy, NMR crystallography, and a metal–metal bond

“…This observation is verified by QUEST simulations, and validates earlier literature predictions. 68 Hence, while it is often assumed to be impractical to measure the STs for half-integer quadrupolar nuclei, in the case of a sufficiently strong QI, the critical discontinuities from the STs possess very similar intensity as the more commonly-measured CT discontinuities. With more discontinuities available for line shape fitting, it is expected that the accuracy of the extracted EFG tensor parameters could be increased.…”

“…66,67 In certain cases additional fine structure, due to highorder quadrupole-induced effects (HOQIE), was observed in these 185/187 Re SSNMR spectra, in agreement with earlier theoretical models. 68 The nuclei of the two most stable isotopes of rhenium are NMR-active, are present in high natural abundance (37.398 (16)% and 62.602 (16)% for 185 Re and 187 Re, respectively), 69 and possess relatively high magnetogyric ratios (g( 185 Re) = 6.1057 Â 10 7 rad s À1 T À1 ; g( 187 Re) = 6.1682 Â 10 7 rad s À1 T À1 ). 70 However, very few literature reports of 185/187 Re SSNMR exist, and they are primarily restricted to very high symmetry rhenium environments and/or low temperature conditions.…”

NMR in zinc metal

“…C q (T ) and K iso (T ) for 67 Zn in zinc metal. The curve through the measured points for C q is an empirical power law fit, A − BT 2.2 ; the data points at 4.2 K are from the NMR results of [5] ( ) and the Mössbauer results of [2] (• ). The curve through the K iso points is a guide to the eye.…”

“…13.8(4) MHz; [2], 12.45(2) MHz [3] and 13.620(8) [4]. The first observation of 67 Zn NMR in zinc metal was by Abart et al [5] in a measurement at 4.2 K, using a field sweeping technique, which yielded a value of C q = 12.73(4) MHz. No subsequent NMR observation has been reported.…”