化学
爆炸物
激光器
金属
点火系统
分析化学(期刊)
原子物理学
光学
热力学
物理
有机化学
色谱法
作者
Shu Bu,Jian Guo Zhang,Kun Wang
标识
DOI:10.1021/acs.inorgchem.3c03076
摘要
Optical and thermal ignition are two common pathways to initiate the explosion of primary explosives, where laser ignition is a more reliable and safer initiation method. Caused by the current-applied laser igniter with the wavelength of 1064 or 915 nm, the energetic complexes with strong absorption in the near-infrared (NIR) region are possibly applied as laser-ignited explosives. Recently, [Cu(NO3)2(1-AT)3] complex has been synthesized with excellent NIR absorption properties, where 1-amino-5H-tetrazole (1-AT) has been proved to be a promising laser-ignited energetic ligand. To confirm the structure–thermal/optical explosive characteristics, based on the structure of synthesized [Cu(NO3)2(1-AT)3], the commonly used transition-metal cations (M2+ = Cr2+, Mn2+, Fe2+, Co2+, Ni2+, Cu2+, and Zn2+) have been selected to construct the series of complexes of M(NO3)2(1-AT)x (x = 2 or 3) theoretically. Car–Parrinello molecular dynamics (CPMD) method has been applied to unveil the role of center metals in the initiation and growth pathways. Time-dependent density functional theory (TD-DFT) method is used to explore their charge-transfer (CT) characteristics. The optical characteristic of the metal complex is mainly determined by the behaviors of the 3d electrons of center metals in excitation, where the activity of β-d electrons is an important factor to affect the NIR characteristic of complexes.
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