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采用密度泛函理论对四氮烯起爆药的异构体进行研究。在B3LYP/6-311+G**水平下对四氮烯三种异构体分子的几何结构进行全优化计算。计算结果表明,(Ⅲ)的总能量比(Ⅰ)和(Ⅱ)都低,这说明(Ⅲ)是最稳定的分子结构,这与四氮烯的晶体结构和(Ⅲ)非常相近这一事实一致。对三种异构体分子的红外振动计算结果表明,它们的分子中都不存在虚频,由此说明这三种异构体都是可能存在的结构。由三种异构体分子的NBO电荷可以看出,(Ⅲ)分子中的原子排列比(Ⅰ)和(Ⅱ)便于分子中电荷的分散。前线轨道分析结果表明:N(8)是(Ⅲ)分子中最活跃的原子,在(Ⅲ)被活化的时候,N(8)—N(12)键先断裂。
Density functional theory was used to study the isomers of tetraenzene initiators. The geometries of three isomers of tetrazene were fully optimized at B3LYP / 6-311 + G ** level. The calculated results show that the total energy of (Ⅲ) is lower than that of (Ⅰ) and (Ⅱ), indicating that (Ⅲ) is the most stable molecular structure, which is very close to the fact that the crystal structure of (Ⅳ) Consistent. Infrared vibration calculations of three isomers show that there are no imaginary frequencies in their molecules, indicating that all three isomers are possible structures. It can be seen from the NBO charges of the three isomeric molecules that the atomic arrangements (I) and (II) in (III) molecules facilitate the dispersion of charges in the molecule. The frontier orbital analysis results show that N (8) is the most active atom in (Ⅲ), and the N (8) -N (12) bond breaks first when (Ⅲ) is activated.