Prediction of 207Pb NMR parameters for the solid ionic lead(II) halides using the relativistic ZORA-DFT formalism: Comparison with the lead-containing molecular systems

Density functional calculations of 207Pb NMR shielding in PbX2 (X=F, Br, Cl and I) anionic fragments suggest that in solid PbX2, 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, PbX4, in which the spin-orbit contribution has been shown to be the major factor in the variation of the NMR chemical shift.