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Acta Chimica Sinica ›› 2005, Vol. 63 ›› Issue (11): 979-984. Previous Articles     Next Articles

Original Articles

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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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