物理化学学报 >> 2004, Vol. 20 >> Issue (02): 118-122.doi: 10.3866/PKU.WHXB20040202

研究论文 上一篇    下一篇

硼氢及客体二十面体簇合物的结构和稳定性

张彩云;武海顺   

  1. 山西师范大学化学与材料科学学院,临汾　041004
  • 收稿日期:2003-07-16 修回日期:2003-09-08 发布日期:2004-02-15
  • 通讯作者: 武海顺 E-mail:wuhs@dns.sxtu.edu.cn

Structures and Stabilities of Borane and Guest Species Icosahedral Clusters

Zhang Cai-Yun;Wu Hai-Shun   

  1. School of Chemistry and Material Science, Shanxi Normal University, Linfen 　041004
  • Received:2003-07-16 Revised:2003-09-08 Published:2004-02-15
  • Contact: Wu Hai-Shun E-mail:wuhs@dns.sxtu.edu.cn

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摘要： 在(n=0、－1、－2、－3、－4)簇合物几何构型及稳定性研究的基础上,进一步对它的各种内含式和外 接式二十面体簇合物(X@B12H122－和XB12H122－,X=H0/＋、Li0/＋、He、Ne、Be0/2＋、Na＋、Mg2＋)进行了优化和 计 算.发现在内含式结构X@ B12H122－中,当X=Li＋、Be2＋、Mg2＋时,构型较稳定;在外接式结构中, XB12H122－(C3v)结构比XB12H122－(C2v)的结构稳定.通过IRC计算,确定XB12H122－(C2v)是X与B12H122－作用生成产物XB12H122－(C3v)的一种过渡态.

关键词: 簇合物, 结构和稳定性, 核独立化学位移, 能隙, 包含能

Abstract: The equilibrium geometries and stabilities of (n=0,－1,－2,－3,－4) clusters are predicted by B3LYP/6-311G computations, at the same level, endo-and exo-icosahedral clusters (X@ B12H122－ and X B12H122－,X=H0/＋,Li0/＋,He,Ne,Be0/2＋,Na＋,Mg2＋) are discussed. It is found that the endo-icosahedral clusters (X@ B12H122－,X=Li＋,Be2＋,Mg2＋) are energetically favorable than the other exo-icosahedral clusters, and the exo-icosahedral clusters B12H122－(C3v) are more stable than that of B12H122－(C2v) structures, which are demonstrated by a transition state from IRC calculations.

Key words: cluster, Structure and stability, Nucleus independent chemical shift(NICS), Energy gap, Inclusion energy