Frontispiece: Relativistic DFT Calculations of Hyperfine Coupling Constants in 5d Hexafluorido Complexes: [ReF6]2− and [IrF6]2−. Issue 20 (10th April 2018)

• Record Type: Journal Article
• Authors: Haase, Pi A. B.; Repisky, Michal; Komorovsky, Stanislav; Bendix, Jesper; Sauer, Stephan P. A.
• Is Part Of: Chemistry. Volume 24:Issue 20(2018)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2018-04-10
• Subjects: density functional calculations -- electronic structure -- EPR spectroscopy -- hyperfine coupling constants -- magnetic properties; Chemistry -- Periodicals; 540
• DOI: 10.1002/chem.201882068
• Languages: English
• ISSNs: 0947-6539

Abstract

Abstract : Choosing the appropriate relativistic method for DFT calculations on compounds containing heavy elements: The ZORA and the 4‐component DKS methods were used for calculations of the hyperfine coupling constants of Re IV and Ir IV in their hexafluorido ions. A perturbative treatment of spin–orbit coupling (LR ZORA) works well for [ReF6 ] 2− but fails for [IrF6 ] 2− whereas DKS works for both systems. For more information, see the Full Paper by S. P. A. Sauer et al. onpage 5124 ff.