【摘 要】
：
Density functional theory (DFT) calculations were carried out on the compounds Cp2Ln-guan for Ln=Y, Lu, Yb, Dy and Gd, [guan=(iPrN)2CN(iPr)2]. The results were
【机 构】
：
Laboratory of Chemistry of Materials and Alive:Activity,Reactivity,Faculty of Science,University of
【出 处】
：
Journal of Rare Earths
论文部分内容阅读
Density functional theory (DFT) calculations were carried out on the compounds Cp2Ln-guan for Ln=Y, Lu, Yb, Dy and Gd, [guan=(iPrN)2CN(iPr)2]. The results were compared with the X-ray structures that were available from the literature; the calculations reproduced quite well the experimental structural features in these complexes exhibiting distorted tetrahedron geometry. The calculated evolution of the Ln-guan bond as a function of the cation showed that lanthanide-ligand distances increased with the increase of the ionic radius; but for lanthanide-guan Hirschfield charge Cp2Dy-guan made the exception where we found that the bond in this complex was the most ionic.
Density functional theory (DFT) calculations were carried out on the compounds Cp2Ln-guan for Ln = Y, Lu, Yb, Dy and Gd, [guan = (iPrN) 2CN ray structures that were available from the literature; the calculations reproducing quite well the experimental structural features in these complexes exhibiting distorted tetrahedron geometry. The calculated evolution of the Ln-guan bond as a function of the cation pattern that lanthanide-ligand distances increased with the increase of the ionic radius; but for lanthanide-guan Hirschfield charge Cp2Dy-guan made the exception where we found that the bond in this complex was the most ionic.
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