Details

Autor(en) / Beteiligte

• Gao, Chen
• Macetti, Giovanni
• Overgaard, Jacob

Titel

Experimental X‑ray Electron Density Study of Atomic Charges, Oxidation States, and Inverted Ligand Field in Cu(CF3)4

Ist Teil von

• Inorganic chemistry, 2019-02, Vol.58 (3), p.2133-2139

Ort / Verlag

United States: American Chemical Society

Erscheinungsjahr

2019

Link zum Volltext

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• The electron density distribution of the complex monoanion Cu­(CF3)4 in (Bu4N)­[Cu­(CF3)4] has been studied by high-resolution X-ray single-crystal diffraction and augmented with theoretical calculations. The study finds that the central copper bears an atomic charge of close to +1, while the occupancy of its d x 2–y 2 orbital is only 1.26. Using topological analysis combined with theoretical calculations, the depopulation of d x 2–y 2 is shown to be due to significant covalency in the Cu–C bonds. The combination of the monovalent picture and the covalency is interpreted as a confirmation of an inverted ligand field.