Prediction of (207)Pb NMR parameters for the solid ionic lead(II) halides using the relativistic ZORA-DFT formalism:
O Dmitrenko1, Shi Bai, C Dybowski
1Department of Chemistry and Biochemistry, University of Delaware, Newark, DE 19716, USA.
Abstract:
Density functional calculations of (207)Pb NMR shielding in PbX(2) (X=F, Br, Cl and I) anionic fragments suggest that in solid PbX(2), the observed variation of chemical shift with halide is dominated by the paramagnetic contribution to the chemical shielding, with a lesser effect by the spin-orbit contribution. The calculations include relativistic effects at the level of the zero-order regular approximation (ZORA). The present observation contrasts with previous calculations for the molecular system, PbX(4), in which the spin-orbit contribution has been shown to be the major factor in the variation of the NMR chemical shift.
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