用HF/6 31G 和B3LYP/6 31G 方法,首次研究了Al4(iPrNNiPr)3簇合物的几何构型、电子结构;并在B3LYP/6 31G 水平下,对所得平衡构型进行了红外光谱及热力学性质计算.结果表明:在此簇合物中Al-N键比氮化铝簇中Al-N键长,但仍在极性共价键的范围内;N-N键都较肼中N-N键明显减弱,易断裂,可释放较多能量,因此它作为生成相应氮化物的前体,将降低反应所需活化能.振动频率计算表明:该簇合物为基态稳定结构. The geometries and electronic structures of Al4 (iPrNNiPr) 3 clusters were studied for the first time using HF / 6 31G and B3LYP / 6 31G methods. The infrared spectra of the obtained equilibrium structures were obtained at B3LYP / 631G The results show that the Al-N bonds in this cluster are longer than the Al-N bonds in the AlN clusters, but still in the range of polar covalent bonds. The NN bonds are more pronounced than the NN bonds in the hydrazine Weaken, easy to break and release more energy, so it can reduce the activation energy required for the reaction as a precursor of the corresponding nitride.Vibration frequency calculation shows that the cluster is a ground-state stable structure.