AlH_3·NR_3及其二聚体的结构和化学键性质

Structure and Bond Properties of AlH_3·NR_3 and Its Dimmer

本文用密度泛函理论的B3LYP在6-31G(d,p)基组水平上,对AlH3·NR3(NR3=NH3、NMe2Et、NMe2CH2Ph、NMeCH2CH2CHCHCH2)及其二聚体进行了结构优化、能量和频率计算以及NBO分析,讨论了不同的NR3对形成的AlH3·NR3以及双聚体的几何结构、电子结构等的影响.结果发现不同NR3对几何结构的影响上十分的相似,但在对电荷分布的影响上,NH3明显的不同于其他NR3基团.

The geometries of AlH_3·NR_3(NR_3=NH_3、NMe_2Et、NMe_2CH_2Ph NMeCH_2CH_2CHCHCH_2)and their dimmers were calculated by using DFT method at B3LYP/6-31G(d,p) level. The total energies (E_T), frequencies and NBO charge analysis were performed at the same level. The affects of different -NR_3 to the geometries and electronic structures of AlH_3·NR_3 and their dimmers were discussed. It is found that the NR3s we discussed here have the similar affect to the geometries of AlH_3·NR_3 and their dimmers, but to the electronic structure, NH_3 is obviously different from other NR_3s.