Metal-Determined Explosive Characteristics of M(NO3)2(1-AT)x of Thermal and Laser Ignition (M2+ = Cr2+, Mn2+, Fe2+, Co2+, Ni2+, Cu2+, and Zn2+; x = 2 or 3)

Shu Bu, Jianguo Zhang, Kun Wang*

*此作品的通讯作者

科研成果: 期刊稿件文章同行评审

1 引用 (Scopus)

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.

源语言英语
页(从-至)3212-3220
页数9
期刊Inorganic Chemistry
63
7
DOI
出版状态已出版 - 19 2月 2024

指纹

探究 'Metal-Determined Explosive Characteristics of M(NO3)2(1-AT)x of Thermal and Laser Ignition (M2+ = Cr2+, Mn2+, Fe2+, Co2+, Ni2+, Cu2+, and Zn2+; x = 2 or 3)' 的科研主题。它们共同构成独一无二的指纹。

引用此