English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Zendy Plus

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Zendy Tools

Zendy Open

We present a new relativistic formulation for the calculation of nuclear magnetic resonance (NMR) shielding tensors. The formulation makes use of gauge-including atomic orbitals and is based on density functional theory. The relativistic effects are included by making use of the zeroth-order regular approximation. This formulation has been implemented and the 199Hg NMR shifts of HgMe2, HgMeCN, Hg(CN)2, HgMeCl, HgMeBr, HgMeI, HgCl2, HgBr2, and HgI2 have been calculated using both experimental and optimized geometries. For experimental geometries, good qualitative agreement with experiment is obtained. Quantitatively, the calculated results deviate from experiment on average by 163 ppm, which is approximately 3% of the range of 199Hg NMR. The experimental effects of an electron donating solvent on the mercury shifts have been reproduced with calculations on HgCl2(NH3)2, HgBr2(NH3)2, and HgI2(NH3)2. In addition, it is shown that the mercury NMR shieldings are sensitive to geometry with changes for HgCl2 of a...

the journal of chemical physics

Density functional calculations of nuclear magnetic shieldings using the zeroth-order regular approximation (ZORA) for relativistic effects: ZORA nuclear magnetic resonance