Theoretical Insights into the Nature of Divalent Lanthanide-Ligand Interactions

被引：29
|
作者：
Labouille, Stephanie [1 ]
Clavaguera, Carine [2 ]
Nief, Francois [1 ]
机构：
[1] Ecole Polytech, CNRS, Dept Chem, Lab Heteroelements & Coordinat, F-91128 Palaiseau, France
[2] Ecole Polytech, CNRS, Dept Chem, Lab Mecanismes React, F-91128 Palaiseau, France
来源：
ORGANOMETALLICS | 2013年 / 32卷 / 05期
关键词：
MOLECULAR-STRUCTURES; DENSITY FUNCTIONALS; ELECTRON LOCALIZATION; BASIS-SETS; GAS-PHASE; COMPLEXES; CHEMISTRY; BOND; PSEUDOPOTENTIALS; YTTERBIUM(II);
D O I：
10.1021/om301018u
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
The nature of the metal-ligand interaction in divalent samarium complexes is investigated by a variety of quantum chemical tools and compared to the analogous strontium-ligand interaction. The complexes under study are the decamethylsamarocene Sm(C5Me5)(2) the octamethyldiphosphasamarocene Sm(C4Me4P)(2), and the decamethylstrontocene Sr(C5Me5)(2). Molecular orbital descriptions, binding energy decompositions and topological analyses based on the electron density reveal the non-negligible role of covalency in the samarium-ligand interaction. The results are supported by an orbital energetic contribution in the metal-ligand interaction and a number of samarium-carbon bond critical points and electron localization function valence basins. The covalent contribution to the samarium-ligand bond contrasts with the highly ionic strontium-ligand interaction.
引用
收藏
页码：1265 / 1271
页数：7
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