Al_4(iPrNNiPr)_3簇合物的理论研究

Theoretical Studies of Al_4(iPrNNiPr)_3 Cage Compounds

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 optimized geometries, infrared spectra and chemical thermodynamics of H6Al4(iPrNNiPr)3 cage compounds in gas phase were investigated by using ab initio calculations at HF/631G* level and density function theory (DFT) at B3LYP/631G* level. The results of calculation show that in H6Al4(iPrNNiPr)3 cage compound the bond length of Al-N is long, but they are covalent bonds, and that the bond length of N-N is so long that they will split easily and that energy will be released to make the reaction of AlN easy. From the vibrational spectra calculation we know that the cluster compound is stable.