title: Effect of Co-Ordination Chemistry and Oxidation State on the (207)Pb Magnetic-Shielding Tensor: A DFT/ZORA Investigation.
abstract: The magnetic shielding tensor of (207)Pb 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.
authors.affiliation: Department of Chemistry and Biochemistry University of Delaware Newark, Delaware 19716-2522 United States.
authors.forename: Fahri
authors.initials: F
authors.lastname: Alkan
authors.affiliation: Department of Chemistry and Biochemistry University of Delaware Newark, Delaware 19716-2522 United States.
authors.forename: C
authors.initials: C
authors.lastname: Dybowski