Cover Picture: Insights into trans‐Ligand and Spin‐Orbit Effects on Electronic Structure and Ligand NMR Shifts in Transition‐Metal Complexes (Chem. Eur. J. 41/2017). Issue 41 (19th May 2017)

• Record Type: Journal Article
• Authors: Greif, Anja H.; Hrobárik, Peter; Kaupp, Martin
• Is Part Of: Chemistry. Volume 23:Issue 41(2017)
• Page Start: 9700
• Page End: 9700
• Publication Date: 2017-05-19
• Subjects: electronic structure -- ligand effects -- NMR shifts -- relativistic NMR calculations -- spin-orbit effects -- trans influence -- transition metal hydrides; Chemistry -- Periodicals; 540
• DOI: 10.1002/chem.201701557
• Languages: English
• ISSNs: 0947-6539

Abstract

Abstract : The nature of the trans ligand influences the ligand NMR shifts in 5d transition‐metal complexes, dominated by spin‐orbit (SO) effects. As analyzed for various Au(I) and Pt(II) hydride complexes, an increase in trans ligand influence may even change the sign of these SO shifts from shielding to deshielding for d 10 or d 8 complexes, due to the destabilization of a σ(H‐M‐L)‐type MO by stronger trans ligands and thus modified σ‐/π‐spinor mixing. This allows general shift predictions. More information can be found in the Full Paper by M. Kaupp et al. onpage 9790 .