5-硝氨四唑类金属起爆药的量子化学研究

摘要

Four kinds of 5-nitroaminotetrazole metal primary explosives were chosen for structure optimization and energy calculation by BLYP/DNP method of DFT. The geometry parameters, electron structure, total energy, HOMO, LUMO, energy gap were calculated. It showed that the title compounds have good coplanarity, electron delocalization and molecular conjugation, activity centers mainly concentrates in the metal ion and N(1),N(4), and the sensitivity of 5-nitroaminotetrazole copper is higher than that of natrium salt and calcium salt. In addition, the infrared spectra and thermodynamic properties of the title compounds were also calculated.%采用密度泛函理论的BLYP/DND计算方法，对4种5-硝氨四唑金属起爆药进行了结构优化和能量计算。通过对其全优化几何构型、电荷分布、前线分子轨道及分子总能等性质进行分析，表明：标题物共面性较高，具有电子离域性和分子共轭性；活性中心主要集中在金属离子和N(1)、N(4)；Cu的硝氨四唑盐的感度比Na、Ca高。此外还计算了各标题物的红外光谱和热力学性质。