Theoretical Calculation of the Detonation Parameters of Nitropyrazoles Explosives

Li, Yajin; Li, Yong Xiang; Wang, Yan Hong; Cao, Duan Lin; Jiang, Zhen Ming; Wang, Xiao Jun; Su, Qiang

doi:10.4028/www.scientific.net/amr.853.395

Cited by 4 publications

(2 citation statements)

References 10 publications

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“…26−28 Among these materials, pyrazole derivatives in particular exhibit insensitivity to external mechanical stimuli and excellent thermal stability. 29,30 Examples include 3,5-dinitro-4-aminopyrazole (LLM-116), 31 which is insensitive to external mechanical stimuli, and bis(4-amino-3,5-dinitropyrazolyl)methane, which has a decomposition temperature of 310 °C. 32 In this work, 3,5-dinitro-4-hydroxypyrazole (HDNP) was selected as ligand for two reasons: (1) a T d of 172 °C, i.e., a thermally stable ligand; and (2) the presence of O (from OH) in HDNP is likely to form shorter and more strongly coordinating bonds with the surrounding sodium or potassium ions.…”

Section: Introductionmentioning

confidence: 99%

Sodium and Potassium 3,5-Dinitro-4-hydropyrazolate: Three-Dimensional Metal–Organic Frameworks as Promising Super-heat-resistant Explosives

Zhang

Imler

Parrish

et al. 2019

ACS Appl. Energy Mater.

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Heat-resistant explosives play an irreplaceable role in aerospace and deep well drilling applications. Sodium (1) and potassium (2) 3,5-dinitro-4-hydropyrazolate salts were prepared featuring three-dimensional energetic metal–organic frameworks (3D EMOFs). As comparative examples, sodium (3) and potassium (4) 3,5-dinitro-4-amino-pyrazolate salts were also prepared. Crystal structure analyses show that compared with 3 and 4, the shorter and more coordinating bonds of 1 and 2 give rise to densities up to 2.13 and 2.22 g cm–3, respectively, with their decomposition temperatures as high as 395 and 376 °C, respectively. In addition, sensitivity to mechanical stimulation and the detonation performance of 1–4 were also studied and compared. This super-thermal-stability suggests 1 and 2 as promising super-heat-resistant explosives.

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Section: Introductionmentioning

confidence: 99%

Sodium and Potassium 3,5-Dinitro-4-hydropyrazolate: Three-Dimensional Metal–Organic Frameworks as Promising Super-heat-resistant Explosives

Zhang

Imler

Parrish

et al. 2019

ACS Appl. Energy Mater.

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“…Nitropyrazole compounds have the potential to be excellent coformers of CL-20 due to their good detonation properties and low sensitivity. Their structure, explosive properties, , and thermal decomposition , have been studied through experimental and theoretical methods. However, their effects on the sensitivity of CL-20 upon the formation of the intermolecular interactions are not yet fully understood.…”

Section: Introductionmentioning

confidence: 99%

Multimolecular Complexes of CL-20 with Nitropyrazole Derivatives: Geometric, Electronic Structure, and Stability

2019

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The multimolecular complexes formed between 2,4,6,8,10,12-hexanitro-2,4,6,6,8,10,12-hexaazaisowurtzitane (CL-20) and nitropyrazole compounds were investigated using B3LYP-D3/6-311G(d,p) and B97-3c methods. CL-20 in these complexes was surrounded by methyl, nitro, and amino derivatives of 4-nitropyrazole. The influence of substituents on the molecular electrostatic potential distribution of nitropyrazoles was investigated to figure out the potential electrostatic interaction sites. For the complex, the O···H hydrogen bond was popular in the intermolecular interactions, and dispersion interaction played an essential role, especially in C x /CL-20 multimolecular complexes. Trigger bond analysis showed that their strength increased upon the formation of intermolecular weak interactions. Nitro group charge calculations stated that the negative charge on almost all nitro groups showed a significant increase. Therefore, the sensitivity of CL-20 seemed to be lower than the original. In addition, the transfer of electron density between CL-20 and nitropyrzoles in complexes was investigated, revealing the influence of weak interactions on the electron density of CL-20.

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Molecular dynamics simulation of 1-methyl-4,5-dinitroimidazole (MDNI)/1-methyl-3,4,5-trinitropyrazole (MTNP) eutectic mixtures

Jiang

Luo³

et al. 2021

J Mol Model

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Theoretical Calculation of the Detonation Parameters of Nitropyrazoles Explosives

Cited by 4 publications

References 10 publications

Sodium and Potassium 3,5-Dinitro-4-hydropyrazolate: Three-Dimensional Metal–Organic Frameworks as Promising Super-heat-resistant Explosives

Sodium and Potassium 3,5-Dinitro-4-hydropyrazolate: Three-Dimensional Metal–Organic Frameworks as Promising Super-heat-resistant Explosives

Multimolecular Complexes of CL-20 with Nitropyrazole Derivatives: Geometric, Electronic Structure, and Stability

Molecular dynamics simulation of 1-methyl-4,5-dinitroimidazole (MDNI)/1-methyl-3,4,5-trinitropyrazole (MTNP) eutectic mixtures

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