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Bonding and stability analysis of tetravalent f-element complexes with mixed N-, O-donor ligands
Kloditz, R.; Radoske, T.; Patzschke, M.; Stumpf, T.;
The contribution of the f-orbitals leads to a very rich chemistry of the f-elements[1] where it is known that this contribution is less important for lanthanides. Of special interest is the influence of these orbitals on the bonding character of actinides and lanthanides with organic ligands re- flecting natural bonding motifs.
This study shows the different bonding behaviour of tetravalent f-elements with Schiff bases, like salen (see Fig. 1) and derivatives, by means of real-space bonding analysis. This includes the popular quantum theory of atoms in molecules (QTAIM), plots of the non-covalent inter- actions (NCI)[2] and density differences complemented by natural population analysis (NPA). Thermodynamic calculations on the stability of these complexes are presented. The obtained results are a direct consequence of the different interaction strengths of the f-elements.
First studies reveal a strong interaction of the actinides, i.e. Th to Pu, with the oxygen of salen characterized by a high electron density concentration between the atoms. In contrast, the inter- action between the actinides and the nitrogen of salen is much weaker.
By acquiring knowledge about the different behaviours of bonding and complexation it is possi- ble to understand the chemical properties of the f-elements and predict yet unknown complexes.
Keywords: Bonding analysis, Theoretical Chemistry, DFT, QTAIM, Actinides
  • Poster
    Symposium on Theoretical Chemistry, 17.-20.09.2018, Halle, Deutschland

Publ.-Id: 28309 - Permalink