| (Cl2AlNH2)n和(H2AlNH2)n(n=1～5)簇结构及其热力学性质 |
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| 引用本文： | 武海顺,许小红,张聪杰,金志浩. (Cl2AlNH2)n和(H2AlNH2)n(n=1～5)簇结构及其热力学性质[J]. 物理化学学报, 2001, 17(4): 324-328. DOI: 10.3866/PKU.WHXB20010409 |
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| 作者姓名： | 武海顺 许小红 张聪杰 金志浩 |
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| 作者单位： | Department of Chemistry,Shanxi Normal University,Linfen 041004;School of Materials, Xi′an Jiaotong University, Xi′an 710049 |
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| 基金项目： | 国家自然科学基金(29741004)和山西省自然科学基金资助项目 |
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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.
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| 关 键 词： | DFT方法 (Cl2AlNH2)n簇 (H2AlNH2)n簇 分子几何构型 热力学函数 |
| 收稿时间： | 2000-08-07 |
| 修稿时间： | 2000-08-07 |
Structure andThermodynamic Properties of (Cl2AlNH2)n and (H2AlNH2)nClusters |
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| Wu Hai-Shun. Structure andThermodynamic Properties of (Cl2AlNH2)n and (H2AlNH2)nClusters[J]. Acta Physico-Chimica Sinica, 2001, 17(4): 324-328. DOI: 10.3866/PKU.WHXB20010409 |
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| Authors: | Wu Hai-Shun |
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| Affiliation: | Department of Chemistry,Shanxi Normal University,Linfen 041004;School of Materials, Xi′an Jiaotong University, Xi′an 710049 |
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| 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. |
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| Keywords: | DFT method 2AlNH2)n',') " >(Cl2AlNH2)n 2AlNH2)n',') " > (H2AlNH2)n Geometric configuration |
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