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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 by O. Dmitrenko; Shi Bai; C. Dybowski is a scholarly article available to read on EtoBox.

What is 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 about?

Density functional calculations of 207 Pb NMR shielding in PbX 2 (X 1⁄4 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.

Author

O. Dmitrenko; Shi Bai; C. Dybowski

Publisher

Elsevier Science; Elsevier ; Elsevier Inc.; Elsevier BV (ISSN 0926-2040)

Published

2008

Language

EN