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Issue 38, 2015
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Chemical-shift tensors of heavy nuclei in network solids: a DFT/ZORA investigation of 207Pb chemical-shift tensors using the bond-valence method

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Abstract

Cluster models are used in calculation of 207Pb 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.

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

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Supplementary files

Article information


Submitted
09 Jun 2015
Accepted
31 Aug 2015
First published
02 Sep 2015

This article is Open Access

Phys. Chem. Chem. Phys., 2015,17, 25014-25026
Article type
Paper
Author version available

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

F. Alkan and C. Dybowski, Phys. Chem. Chem. Phys., 2015, 17, 25014 DOI: 10.1039/C5CP03348A

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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