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用密度泛函论B3LYP/6-311+G*法,计算(C1_2BN_3)_n(n=1-4)簇合物的结构和性质.发现,多聚体(C1_2BN_3)_n(n=2-4)的优化构型原来是由不同子体系的叠氮基α-N和B原子相连而形成的环状结构。几何参数的比较分析还发现N_α-B、N_α-N_β、N_β-N_Υ和B-Cl的键长与聚合度密切相关,环状构型中B-N_α-B键角总比N_α-B-N_α大。同时计算所有优化构型的振动频率,将其IR谱归类.通过热力学计算,发现簇合物的稳定性为3A>3B;4A>4B.由焓变可知,从单体形成二聚体于热力学不利,而形成最稳定三聚体和四聚体的温度分别达800K和500K仍是有利的.
The structure and properties of (C1_2BN_3) _n (n = 1-4) clusters were calculated by density functional theory B3LYP / 6-311 + G * ) Was originally formed by the different sub-system azido α-N and B atoms connected to form a ring structure. The comparison of geometric parameters also found that the bond length of Nα-B, Nα-Nβ, Nβ-NY and B-Cl is closely related to the degree of polymerization. The B-Nα-B bond angle in the cyclic configuration is always higher than that of Nα-B-Nα Big. At the same time, the vibrational frequencies of all the optimized configurations were calculated and their IR spectra were classified. The thermodynamic calculations showed that the stability of clusters was 3A> 3B and 4A> 4B. From the enthalpy change, Thermodynamics are detrimental, whereas it is still advantageous to form the most stable trimers and tetramers at temperatures of 800K and 500K, respectively.