Al4(P(t)Bu2)6--a derivative of Al4H6--and other Al4 species: a challenge for bonding interpretation between Zintl ions and metalloid clusters.
Al4(P(t)Bu2)6--a derivative of Al4H6--and other Al4 species: a challenge for bonding interpretation between Zintl ions and metalloid clusters.
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Al4(P(t)Bu2)6——Al4H6的衍生物——和其他Al4物种：Zintl离子和准金属簇之间成键解释的挑战。
DOI：
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发表时间：
2009
影响因子：
15
通讯作者：
H. Schnöckel
中科院分区：
文献类型：
--
作者：
P. Henke;M. Huber;J. Steiner;K. Bowen;B. Eichhorn;H. Schnöckel
最近通过质谱和光电子能谱研究对具有扭曲四面体结构的高能分子 Al(4)H(6) 进行了表征（Li, X.; et al. Science 2007, 315, 356）。在这里，我们介绍了第一个类似的 Al(4)R(6) 簇化合物的制备和结构研究。为了理解这种Al(4)分子中的成键，进行了密度泛函理论和二阶Møller-Plesset微扰理论计算。所获得的结果与其他 Al(4) 部分的键合进行了讨论，特别是双阴离子平面 Al(4)(2-) 物质中的芳香键合行为（Li, X.；et al. Science 2001, 291, 859）。最后，根据 Al(4) 物种获得的结果，讨论了一个更普遍的问题：Zintl 离子和准金属簇之间的成键差异。
The highly energetic molecule Al(4)H(6), with its distorted tetrahedral structure, was recently characterized via mass spectrometry and photoelectron spectroscopy investigations (Li, X.; et al. Science 2007, 315, 356). Here we present the preparation and structural investigation of the first analogous Al(4)R(6) cluster compound. In order to understand the bonding in this kind of Al(4) molecule, density functional theory and second-order Møller-Plesset perturbation theory calculations were performed. The results obtained are discussed in comparison with bonding in other Al(4) moieties, especially the aromatic bonding behavior in the dianionic planar Al(4)(2-) species (Li, X.; et al. Science 2001, 291, 859). Finally, on the basis of the results obtained for Al(4) species, a more general problem is discussed: the difference in bonding between Zintl ions and metalloid clusters.