The Relationship between 207Pb NMR Chemical Shift and Solid-State Structure in Pb(II) Compounds

The analysis of heavy-metal solids with NMR spectroscopy provides a means of investigating the electronic environment through the dependence of the chemical shift on structure. We have investigated the relation of the 207Pb NMR isotropic chemical shift, span, and skew of a series of solid Pb(II) compounds to lattice parameters. Complementary relativistic spin−orbit density functional calculations on clusters such as PbI64- that model the local environment in the dihalides show a dependence of NMR properties on the local structure in good agreement with experimental results.