【摘要】 采用密度泛函理论的B₃LYP和PBE1PBE方法,研究了环硼氮烷B₃N₃H₆与IIIB金属Sc、Y、La形成的复合物B₃N₃H₆M和（B₃N₃H₆）₂M（M=Sc、Y、La）的结构和性质。结果表明:具有半夹心结构的复合物B₃N₃H₆M（M=Sc、Y、La）为最稳定结构,（B₃N₃H₆）2M（M=S c、Y、La）复合物的最稳定结构为重叠型。结合能的计算结果表明,结合能均为负值,说明形成复合物的过程为放热过程。复合物的HOMO值依次增大,而能隙依次减小,表明稳定性依次减弱。在红外吸收光谱中,相对于B₃N₃H₆,复合物B₃N₃H₆M和（B₃N₃H₆）₂M（M=Sc、Y、La）中B-N、B-H和N-H键的伸缩振动频率都向低波数方向移动,即发生了红移。更多还原

【Abstract】 The structure and properties of B₃N₃H₆ M and（ B₃N₃H₆）2 M（ M = Sc, Y, La） complexes formed by borazine and IIIB group Sc, Y, La were studied based on the density functional theory（DFT） with B₃ LYP and PBE1 PBE method. The results showed that the most stable structures of B₃N₃H₆M（M=Sc, La, Y） are of half sandwich structures, and the most stable structures of（B₃N₃H₆）2 M（M=Sc, Y, La） complexes are of overlapping structures. The binding energies of the most stable complexes are negative, indicating an exothermic process. The HOMO energies of the complexes increased, while the energy gap decreased, which indicated that the stability of the complexes decreased. In IR spectra, the vibration frequency of B-N, B-H and N-H in B₃N₃H₆ M a n d（ B₃N₃H₆）2 M（ M = Sc, Y, La） complexes shifted to lower wave-numbers, that is red shift occurred.更多还原