NMR chemical shifts and the electronic structure of lead in lead halides

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The experimentally observed trends of the isotropic chemical shifts in NMR spectra for powders of the lead halides (PbX2; X = F, Cl, Br, I) and a mixed hallide, PbFCl are analyzed using electronic structure calculations based on the pseudopotential approximation for both isolated molecules and molecules forming a cluster reflecting the site symmetry in the solid. In this approximation, the lead 6p admixture with both the lead 6s and the halide p valence levels determines the magnitude of the isotropic chemical shifts, with the trends in the halide series predominantly influenced by the latter. The calculations show that the nature of the environment surrounding a PbX2 unit has a substantial effect on the magnitude of the chemical shift but not on the trends, which both experimentally and theoretically correlate with anion electronegativity. © 1989.

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Journal of Magnetic Resonance (1969)