Exoergic pathways triggered by O/H radicals in different metallic carbohydrazide perchlorates (M²⁺= Mn²⁺, Fe²⁺, Co²⁺, Ni²⁺, Zn²⁺and Cd²⁺)

Abstract

Metallic carbohydrazide perchlorates (M[(N2H3)2C=O](ClO4)2, M2+ = Mn2+, Fe2+, Co2+, Ni2+, Zn2+ and Cd2+, simplified as MCP) are a series of energetic primary explosives, where ZnCP and CdCP are already applied...

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)

“…In the chain-growth stage, the second ligand of 1-AT is generated with the continuous splitting of M–N bonds in the quadridentate fragments of [M­(NO 3 ) 2 (1-AT) 2 ] (M = Cr/Mn/Fe/Co/Cu/Zn) and tricoordinative [Ni­(NO 3 ) 2 (1-AT)] boxed in Scheme . With less 1-AT ligands connected, the chain-growth step has been triggered by generating -NO 2 with the cleavage of O–NO 2 bond, which generally indicates the HONO formation or −OH formation mechanism in many dissociation pathways of energetic compounds. ,, Here, we study the decomposition trajectories of the seven complexes for understanding the pathways of generation of −NO 2 groups, where the O–NO 2 bond energy suggests the stability in the chain-growth period. Cu complex appears with the lowest stability in the seven compounds, where the two nitrate anions depart from the central metal just next to the generation of a second 1-AT ligand (0.05 ps), with the cleavage of one O–NO 2 bond, requiring the energy of 109.84 kcal/mol in total.…”

“…Nose′ thermostat (NVT ensemble) was applied with the oscillation frequency of 550 THz. Based on the previous studies of different energetic metal complexes, − 2500 K as the simulation temperature with the CPMD method is high enough to help us to visualize the pathways of initial decomposition and chain growth reactions. Therefore, the temperature has been directly increased to 2500 K with a period of 2 ps (20000 steps) in the simulations.…”

Compressive Symbol: A New Way to Evaluate the High-Pressure Behaviors of Energetic Tetrazole Materials

“…The band gap decreases gradually with the increased pressure in the initial stage of increasing pressure. High pressure strengthens the long-distance interactions with effective intermolecular packing − and then possibly affects the impact sensitivity of these HEDMs, which is reflected by the band gap of each structure in Figure . The same tendencies of band gaps obtained by GGA-PBE-D and HSE06 indicate the results are reliable.…”

The phase stability of predicted pentazole derivate compounds under high pressure

“…The pressure-induced variation promotes the long distances’ interactions with effective intermolecular packing. 47–54 The band gap of each structure is summarized in Fig. 5(a).…”