Theoretical investigation on organolanthanide guanidinate complexes
来源期刊：JOURNAL OF RARE EARTHS2010年第2期
论文作者：Salima Lakehal Nadia Ouddai
文章页码：161 - 165
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 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.
Salima Lakehal，Nadia Ouddai
Laboratory of Chemistry of Materials and Alive:Activity,Reactivity,Faculty of Science,University of Batna
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 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.
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