Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5420875 | Solid State Nuclear Magnetic Resonance | 2008 | 5 Pages |
Abstract
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.
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
O. Dmitrenko, Shi Bai, C. Dybowski,