A combined theoretical and solid-state nuclear magnetic resonance (NMR) study of the electronic structure of the uranyl ion in and rutherfordine is presented, the former representing a system with a hydrogen-bonding environment around the uranyl oxygens and the latter exemplifying a uranyl environment without hydrogens. Relativistic density functional calculations reveal unique features of the U–O covalent bond, including the finding of chemical shift anisotropies that are among the largest for oxygen ever reported . Computational results for the oxygen electric field gradient tensor are found to be consistently larger in magnitude than experimental solid-state NMR measurements in a 7.05 T magnetic field indicate. A modified version of the Solomon theory of the two-spin echo amplitude for a spin-5/2 nucleus is developed and applied to the analysis of the echo signal of .
Probing the oxygen environment in by solid-state nuclear magnetic resonance spectroscopy and relativistic density functional calculations
Herman Cho, Wibe A. de Jong, Chuck Z. Soderquist; Probing the oxygen environment in by solid-state nuclear magnetic resonance spectroscopy and relativistic density functional calculations. J. Chem. Phys. 28 February 2010; 132 (8): 084501. https://doi.org/10.1063/1.3308499
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