Department of Chemistry and Centre for Materials Crystallography , Aarhus University , DK 8000 Aarhus C , Denmark.
Dipartimento di Chimica , Università degli Studi di Milano , via C. Golgi 19 , Milano 20133 , Italy.
Inorg Chem. 2019 Feb 4;58(3):2133-2139. doi: 10.1021/acs.inorgchem.8b03226. Epub 2019 Jan 15.
The electron density distribution of the complex monoanion Cu(CF) in (BuN)[Cu(CF)] 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 orbital is only 1.26. Using topological analysis combined with theoretical calculations, the depopulation of d 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.
采用高分辨率 X 射线单晶衍射和理论计算研究了配合物单阴离子 Cu(CF)在 (BuN)[Cu(CF)]中的电子密度分布。研究发现，中心铜原子带有接近于 +1 的原子电荷，而其 d 轨道的占有率仅为 1.26。通过拓扑分析结合理论计算，表明 d 轨道的排空是由于 Cu-C 键的显著共价性所致。单价图像和共价性的结合被解释为反式配体场的证实。
