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

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

Apr 1999

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1999jchph.110.7689w&link_type=abstract

Journal of Chemical Physics, Volume 110, Issue 16, pp. 7689-7698 (1999).

Physics

Chemical Physics

45

Nuclear Resonance And Relaxation, Relativistic And Quantum Electrodynamic Effects In Atoms And Molecules, Density-Functional Theory

Scientific paper

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 approximately 50 ppm for each 0.01 Å change in bond length, and 100 ppm for each 10° change in bond angle.

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