Relativistic effects on group-12 metal nuclear shieldings

JUHO ROUKALA; ALEJANDRO F. MALDONADO; JUHA VAARA; GUSTAVO A. AUCAR; PERTTU LANTTO

PHYSICAL CHEMISTRY CHEMICAL PHYSICS

ROYAL SOC CHEMISTRY

Lugar: Cambridge; Año: 2011 vol. 13 p. 21016 - 21025

1463-9076

The leading-order pertubation theory approach to relativistic effect on nuclear magnetic shielding provides economic method with detailed analysis potential of different physical mechanisms affecting heavy element shielding tensor. Perturbative nature, however, results in increasing error of shielding with increasingly heavy elements in the system. In this work, we investigate the performance of Breit-Pauli perturbation theory (BPPT) against fully relativistic four component theory in computing nuclear shielding constants as well as chemical shifts with respect to corresponding atomic ions of group-12 heavy metals $X=$ Zn, Cd, Hg in dimethyl $X$(CH$_{3})_{2}$ and water $X$(H$_{2}$O)$_{6}$ complexes.