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本文采用DFT-B3LYP方法,以不同基组对叠氮二氢硼多聚体(H2BN3)n(n=1-4)进行计算研究。二聚体(H2BN3)2(C2h对称性)中含B2N2平面四元环结构。船式(Cs对称性)和椅式(C3v对称性)三聚体(H2BN3)3的结合能相近(-122和-126 kJ.mol-1),其中均含B3N3六元环结构。拥有B4N4八元环结构的四个四聚体的结合能只有稍微差别。与单体相比,簇合物的结构参数变化较大。由ΔG0T可知,298.2 K下单体形成二聚体在热力学上是不利的,而形成三聚体和四聚体是有利的。
In this paper, the DFT-B3LYP method was used to calculate the azide-boronhydride multimer (H2BN3) n (n = 1-4) with different basis sets. The dimeric (H2BN3) 2 (C2h symmetry) contains a B2N2 planar four-membered ring structure. The binding energies of boat type (Cs symmetry) and chair type (C3v symmetry) trimer (H2BN3) 3 are similar (-122 and -126 kJ.mol-1), all of which contain B3N3 six-membered rings. The binding of the four tetramers with the B4N4 eight-membered ring structure is only slightly different. Compared with the monomer, the structural parameters of cluster compounds vary greatly. From ΔG0T it can be seen that monomer dimer formation at 298.2 K is thermodynamically unfavorable whereas it is advantageous to form trimer and tetramer.