| 郭谨昌,任光明,苗常青.化学通报,2016,79(8):760-767. |
| 铍-铍金属链夹心配合物D4d [Ben(C4H4)2]2- 及[Ben(C4H4)2]Li2 (n=2–8)（英文） |
| D4d [Ben(C4H4)2]2- and [Ben(C4H4)2]Li2 (n=2–8): Sandwich complexes containing beryllium-beryllium metal chain |
| 投稿时间：2016-01-19 修订日期：2016-03-12 |
| DOI： |
| 中文关键词: 夹心配合物 铍铍金属链 电子结构 稳定性 |
| 英文关键词:Sandwich Beryllium-Beryllium chain Electronic structure Stability |
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| 中文摘要: |
| 中文：采用密度泛函理论方法(B3LYP和BP86)在6-311+G(d,p)基组水平上系统研究了新颖的铍-铍金属链夹心配合物[Ben(C4H4)2]2- 及 [Ben(C4H4)2]Li2 (n=2–8) 的几何结构、电子结构、成键特征及热力学稳定性。结果表明，具有交错式D4d 对称性的[Ben(C4H4)2]2-及[Ben(C4H4)2]Li2 为体系势能面上的真正极小。自然键轨道(NBO)、分子中的原子(AIM)及分子轨道分析表明该系列夹心配合物中铍-铍间主要以共价键为主，而配体与铍-铍链之间则主要以离子键为主。核独立化学位移(NICS)分析表明配体在该系列配合物中具有π芳香性。稳定的夹心配合物锂盐[Ben(C4H4)2]Li2 (n=2–8)有望通过C4H4Li2/C5H5-配体交换反应进行制
备，该系列配合物将进一步丰富多核夹心配合物研究领域。 |
| 英文摘要: |
| A new class of sandwich complexes D4d [Ben(C4H4)2]2- and [Ben(C4H4)2]Li2 (n=2–8) containing -Be-Be- chain have been investigated by density functional theory (DFT). The equilibrium geometries, electronic structures, bonding characters, and thermodynamic stabilities of these complexes are studied by both B3LYP and BP86 methods at 6-311 G(d,p) level. These staggered (D4d) Ben2 -chain sandwich complexes are all true minima on the potential energy surface. Natural bond orbital (NBO),atom in molecular (AIM) and molecular orbital (MO) analysis for the series of complexes reveal that the Be-Be bonds of the title complexes are close to covalent σ single bonds, while the bonding between ligands and Ben2 (n =2–8) nuclear is mainly ionic. Nucleus independent chemical shifts (NICS) values indicate that the aromatic character of C4H42- rings in D4d [Ben(C4H4)2]2- are well maintained. The lithium salts of stable sandwich complexes [Ben(C4H4)2]Li2 (n=2–8) may be prepared by C4H4Li2/C5H5- ligands exchange reaction in future experiments to expand the structural domain of multimental sandwich-type complexes. |
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