Chemical-shift tensors of heavy nuclei in network solids: a DFT/ZORA investigation of (207)Pb chemical-shift tensors using the bond-valence method

Physical Chemistry Chemical Physics : PCCP
Fahri Alkan, C Dybowski

Abstract

Cluster models are used in calculation of (207)Pb NMR magnetic-shielding parameters of α-PbO, β-PbO, Pb3O4, Pb2SnO4, PbF2, PbCl2, PbBr2, PbClOH, PbBrOH, PbIOH, PbSiO3, and Pb3(PO4)2. We examine the effects of cluster size, method of termination of the cluster, charge on the cluster, introduction of exact exchange, and relativistic effects on calculation of magnetic-shielding tensors with density functional theory. Proper termination of the cluster for a network solid, including approximations such as compensation of charge by the bond-valence (BV) method, is essential to provide results that agree with experiment. The inclusion of relativistic effects at the spin-orbit level for such heavy nuclei is an essential factor in achieving agreement with experiment.

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Citations

Apr 30, 2016·Analytical Chemistry·Shengjun YangXin Zhou
Jun 30, 2016·Physical Chemistry Chemical Physics : PCCP·Fahri AlkanCecil Dybowski
Sep 23, 2016·Journal of the American Chemical Society·Takuya IshiiMakoto Yamashita
Mar 25, 2014·Journal of Magnetic Resonance·Manoj Kumar PandeyAyyalusamy Ramamoorthy
Jul 21, 2017·Faraday Discussions·Scott A SouthernDavid L Bryce
May 31, 2018·Dalton Transactions : an International Journal of Inorganic Chemistry·Stefano TodiscoPiero Mastrorilli
Sep 7, 2018·Solid State Nuclear Magnetic Resonance·Fahri Alkan, Cecil Dybowski
Feb 20, 2016·Journal of Chemical Theory and Computation·Sean T HolmesCecil Dybowski
Feb 6, 2019·Journal of Chemical Theory and Computation·Sean T Holmes, Robert W Schurko

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