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采用密度泛函理论的B_3LYP和PBE1PBE方法,研究了环硼氮烷B_3N_3H_6与IIIB金属Sc、Y、La形成的复合物B_3N_3H_6M和(B_3N_3H_6)_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B_3N_3H_6M(M=Sc、Y、La)为最稳定结构,(B_3N_3H_6)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B_3N_3H_6,复合物B_3N_3H_6M和(B_3N_3H_6)_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。
The structures and properties of B_3N_3H_6M and (B_3N_3H_6) _2M (M = Sc, Y, La) complexes of borazine B_3N_3H_6 and IIIB metals Sc, Y and La were studied by using density functional theory (B_3LYP) and PBE1PBE methods. The results show that the most stable structure of (B_3N_3H_6) 2M (M = S c, Y, La) complex is the most stable structure, and B 3 N 3 H 6 M (M = Sc, Y, La) The calculation results of the binding energies show that the binding energy is negative, indicating that the process of forming the complex is an exothermic process. The HOMO values of the composites increase in turn and the energy gaps decrease in turn, indicating that the stability decreases in turn. In infrared absorption spectra, the stretching vibration frequencies of BN, BH and NH bonds in complexes B_3N_3H_6M and (B_3N_3H_6) _2M (M = Sc, Y, La) all shift to the lower wavenumber relative to B_3N_3H_6, .