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铍-铍金属链夹心配合物D4d [Ben(C4H4)2]2-及[Ben(C4H4)2] Li2 (n=2~8)

郭谨昌 ,  任光明 ,  苗常青

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引用本文: 郭谨昌, 任光明, 苗常青. 铍-铍金属链夹心配合物D4d [Ben(C4H4)2]2-及[Ben(C4H4)2] Li2 (n=2~8)[J]. 化学通报, 2016, 79(8): 760-767. shu
Citation:  Guo Jinchang, Ren Guangming, Miao Changqing. D4d[Ben(C4H4)2]2- and [Ben(C4H4)2] Li2 (n=2~8): Sandwich Complexes Containing Beryllium-Beryllium Metal Chain[J]. Chemistry, 2016, 79(8): 760-767. shu

铍-铍金属链夹心配合物D4d [Ben(C4H4)2]2-及[Ben(C4H4)2] Li2 (n=2~8)

  • 1.

    忻州师范学院化学系及材料科学研究所 忻州 034000

  • 基金项目:

    山西省自然科学基金项目（2012021007-3）资助 

摘要: 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。

English

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  • 收稿日期:  2016-01-19
  • 网络出版日期:  2016-03-14
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