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 C2υ (EC), and their Al－ N bond is a double bond which consists of a σ -type bond and a π -type bond(Cl2AlNH2)n and (H2AlNH2)n(n=1～ 5) molecules are of Dnh symmetry, and their Al－ N bond represents σ -type 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.%用HF自洽场理论和密度泛函理论(DFT)的B3LYP方法,在631G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C2υ(EC)平面型结构,其中Al－N为由一个σ键和一个π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.
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