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化学学报
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化学学报 ›› 2005, Vol. 63 ›› Issue (11): 979-984. 上一篇    下一篇

研究论文

X@(HAlNH)12和X(HAlNH)12 (X＝F－, Cl－, Br－, O2－, S2－, Se2－)复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)
  • 投稿日期:2004-09-13 修回日期:2005-01-28 发布日期:2010-12-10
  • 通讯作者: 武海顺

Structure and Stability of X@(HAlNH)12 and X(HAlNH)12 (X＝F－, Cl－, Br－, O2－, S2－, Se2－) Complexes

ZHANG Cai-Yun, WU Hai-Shun*   

  1. (School of Chemistry and Material Science, Shanxi Normal University, Linfen 041004)
  • Received:2004-09-13 Revised:2005-01-28 Published:2010-12-10
  • Contact: WU Hai-Shun

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用DFT的B3LYP方法在6-31G(d)基组的水平上, 对闭式多面体簇合物(HAlNH)12及其内含式X@(HAlNH)12和外接式X(HAlNH)12 (X＝F－, Cl－, Br－, O2－, S2－, Se2－)复合物的结构进行了构型优化和能量计算, 并讨论了几何构型、自然键轨道(NBO)、振动频率、能量参数及NMR数据与结构的关系, 最后得到复合物结构的稳定性信息, 具有Th对称性的X@(HAlNH)12 (X＝F－, Cl－, Br－, S2－, Se2－)复合物和具有C3对称性的O2－@(HAlNH)12复合物为内含式的基态结构, 从能量角度分析, 内含式复合物比外接式复合物的结构稳定.

关键词: 结构和稳定性, 包含能, 结合能, 变构能, 核独立化学位移

The structures of closo-hedral cluster (HAlNH)12 as well as endo- and exohedral complexes X@(HAlNH)12 and X(HAlNH)12 (X＝F－, Cl－, Br－, O2－, S2－, Se2－) have been studied at the B3LYP/6- 31G(d) level of density functional theory. The geometries, natural bond orbital, vibrational frequency, energetic parameters, magnetic shielding constants and nucleus independent chemical shifts were discussed at the same level. It was found that the endohedral X@(HAlNH)12 (X＝F－, Cl－, Br－, S2－, Se2－) and O2－@(HAlNH)12 complexes are of the global minimum, and they are energically favorable than the exohedral ones in thermodynamics.

Key words: structure and stability, inclusion energy, binding energy, isomerization energy, nucleus independent chemical shifts