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, cilt.120, sa.1, ss.161-168, 2016 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 120 Sayı: 1
  • Basım Tarihi: 2016
  • Doi Numarası: 10.1021/acs.jpca.5b10991
  • Dergi Adı: JOURNAL OF PHYSICAL CHEMISTRY A
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.161-168
  • Abdullah Gül Üniversitesi Adresli: Hayır

Özet

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.