物理化学学报 >> 2001, Vol. 17 >> Issue (04): 324-328.doi: 10.3866/PKU.WHXB20010409

研究论文 上一篇    下一篇

(Cl2AlNH2)n和(H2AlNH2)n(n=1～5)簇结构及其热力学性质

武海顺;许小红;张聪杰;金志浩   

  1. 山西师范大学化学系,临汾　041004；西安交通大学材料学院,西安　710049
  • 收稿日期:2000-08-07 修回日期:2000-12-04 发布日期:2001-04-15
  • 通讯作者: 武海顺 E-mail:wuhs@dns.sxtu.edu.cn

Structure and Thermodynamic Properties of (Cl2AlNH2)n and (H2AlNH2)n Clusters

Wu Hai-Shun;Xu Xiao-Hong;Zhang Cong-Jie;Jin Zhi-Hao   

  1. Department of Chemistry,Shanxi Normal University,Linfen　041004；School of Materials, Xi′an Jiaotong University, Xi′an　710049
  • Received:2000-08-07 Revised:2000-12-04 Published:2001-04-15
  • Contact: Wu Hai-Shun E-mail:wuhs@dns.sxtu.edu.cn

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摘要： 用HF自洽场理论和密度泛函理论(DFT)的B3LYP方法,在631G水平上研究了低聚物(Cl2AlNH2)n和(H2AlNH2)n(n=1～5)簇的几何构型、电子结构和聚合反应热力学性质,比较了两个系列化合物中化学键的强度.结果表明,Cl2AlNH2和H2AlNH2分子为C2 (EC)平面型结构,其中Al－N为由一个σ键和一个键组成的双键.(Cl2AlNH2)n和(H2AlNH2)n(n=1～5)分子为Dnh对称,Al－N是典型的σ单键 .低聚物(Cl2AlNH2)n和(H2AlNH2)n的稳定性顺序分别为: 3 > 2 > 4> 5 > 1和8 > 7 > 9 > 11 > 6.

关键词: DFT方法, (Cl2AlNH2)n簇, 　(H2AlNH2)n簇, 分子几何构型, 热力学函数

Abstract: The geometric configurations, electronic structures and polymerization thermodynamic properties of (Cl2AlNH2)n and (H2AlNH2)n(n=1～5) are investigated using HF/631G and B3LYP/631G methods, and the chemical bond strength of the two kinds of compound series are compared , and the reason of forming plane skeleton for AlnNn is analyzed. The results show that Cl2AlNH2 and H2AlNH2 molecules are of plane configuration C2 (EC), and their Al－N bond is a double bond which consists of a σtype bond and a  type bond(Cl2AlNH2)n and (H2AlNH2)n(n=1～5) molecules are of Dnh symmetry, and their Al－N bond representsσtype single bond. The stability order of (Cl2AlNH2)n and (H2AlNH2)n molecules are 3 > 2 > 4 > 5 > 1 and 8 > 7 > 9 > 10 > 6,respectively.

Key words: DFT method, (Cl2AlNH2)n, 　(H2AlNH2)n, Geometric configuration