Effect of Co-Ordination Chemistry and Oxidation State on the Pb-207 Magnetic-Shielding Tensor: A DFT/ZORA Investigation


Alkan F. , Dybowski C.

JOURNAL OF PHYSICAL CHEMISTRY A, vol.120, no.1, pp.161-168, 2016 (Journal Indexed in SCI) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 120 Issue: 1
  • Publication Date: 2016
  • Doi Number: 10.1021/acs.jpca.5b10991
  • Title of Journal : JOURNAL OF PHYSICAL CHEMISTRY A
  • Page Numbers: pp.161-168

Abstract

The magnetic shielding tensor of 207Pb is calculated for various solids exhibiting (1) a holodirected lead(II) center containing a stereochemically inactive lone pair, (2) a hemidirected lead(II) center with a stereochemically active lone-pair, or (3) a lead(IV) center. Tensors investigated at the scalar relativistic level are compared with those calculated with the full ZORA/spin-orbit Hamiltonian. The effect of using GGA density functionals is compared to the use of hybrid density functionals.