TACOT-derived new nitrogen rich energetic compounds: synthesis, characterization and properties

2019 ◽  
Vol 43 (48) ◽  
pp. 19180-19185 ◽  
Author(s):  
Xiaoming Yang ◽  
Xinyu Lin ◽  
Yanna Wang ◽  
Lin Wang ◽  
Weijing Zhang ◽  
...  
Keyword(s):  
Energetic Material ◽  
Heat Of Formation ◽  
Energetic Compounds ◽  
Heat Resistant

Two novel TACOT derivatives, compounds 7 and 8, were synthesized and characterized. Compound 7 is suggested as a heat-resistant explosive, and compound 8 is a potential nitrogen-rich high energetic material with excellent positive heat of formation of 1053 kJ mol−1.

scholarly journals A heat-resistant and insensitive energetic material based on the pyrazolo-triazine framework

2021 ◽  
Author(s):  
Yu-teng Cao ◽  
Zi-wu Cai ◽  
Jun-hao Shi ◽  
Qing-hua Zhang ◽  
Yu Liu ◽  
...  
Keyword(s):  
Energetic Material ◽  
Heat Resistant

scholarly journals Theoretical studies of novel high energy density materials based on oxadiazoles

2021 ◽  
Author(s):  
Wenxin Xia ◽  
Renfa Zhang ◽  
Xiaosong Xu ◽  
Congming Ma ◽  
Peng Ma ◽  
...  
Keyword(s):  
Density Functional ◽  
High Energy ◽  
Heat Of Formation ◽  
High Energy Density ◽  
Detonation Properties ◽  
Detonation Pressure ◽  
Energetic Compounds ◽  
Functional Theory ◽  
High Energy Density Materials ◽  
Thermal Stability Of

Abstract In this study, 32 energetic compounds were designed using oxadiazoles (1,2,5-oxadiazole, 1,3,4-oxadiazole) as the parent by inserting different groups as well as changing the bridge between the parent. These compounds had high-density and excellent detonation properties. The electrostatic potentials of the designed compounds were analyzed using density functional theory (DFT). The structure, heat of formation (HOF), density, detonation performances (detonation pressure P , detonation velocity D , detonation heat Q ), and thermal stability of each compound were systematically studied based on molecular dynamics. The results showed that the -N 3 group has the greatest improvement in HOF. For the detonation performances, the directly linked, -N=N-, -NH-NH- were beneficial when used as a bridge between 1,2,5-oxadiazole and 1,3,4-oxadiazole, and it can also be found that bridge changing had little effect on the trend of detonation performance, while energetic groups changing influenced differently. The designed compounds (except for A2 , B2 , B4 ) all had higher detonation properties than TNT, A6 ( D = 9.41 km s -1 , P = 41.86 GPa, Q = 1572.251 cal g -1 ) was the highest, followed D6 had poorer performance ( D = 8.96 km s -1 , P = 37.46 GPa, Q = 1354.51 cal g -1 ).

scholarly journals Recent Advances in Synthesis and Properties of Nitrated-Pyrazoles Based Energetic Compounds

Molecules ◽  
2020 ◽  
Vol 25 (15) ◽  
pp. 3475 ◽  
Author(s):  
Shijie Zhang ◽  
Zhenguo Gao ◽  
Di Lan ◽  
Qian Jia ◽  
Ning Liu ◽  
...  
Keyword(s):  
Energetic Materials ◽  
High Performance ◽  
High Efficiency ◽  
Low Cost ◽  
Rapid Development ◽  
Development Trend ◽  
High Heat ◽  
High Energy ◽  
Heat Of Formation ◽  
Energetic Compounds

Nitrated-pyrazole-based energetic compounds have attracted wide publicity in the field of energetic materials (EMs) due to their high heat of formation, high density, tailored thermal stability, and detonation performance. Many nitrated-pyrazole-based energetic compounds have been developed to meet the increasing demands of high power, low sensitivity, and eco-friendly environment, and they have good applications in explosives, propellants, and pyrotechnics. Continuous and growing efforts have been committed to promote the rapid development of nitrated-pyrazole-based EMs in the last decade, especially through large amounts of Chinese research. Some of the ultimate aims of nitrated-pyrazole-based materials are to develop potential candidates of castable explosives, explore novel insensitive high energy materials, search for low cost synthesis strategies, high efficiency, and green environmental protection, and further widen the applications of EMs. This review article aims to present the recent processes in the synthesis and physical and explosive performances of the nitrated-pyrazole-based Ems, including monopyrazoles with nitro, bispyrazoles with nitro, nitropyrazolo[4,3-c]pyrazoles, and their derivatives, and to comb the development trend of these compounds. This review intends to prompt fresh concepts for designing prominent high-performance nitropyrazole-based EMs.

Theoretical Studies on an Energetic Material: Di-s-Tetrazine Derivatives

2014 ◽  
Vol 1058 ◽  
pp. 122-126 ◽  
Author(s):  
Hua Zhou ◽  
Zhong Liang Ma ◽  
Jia Hu Guo ◽  
Jian Long Wang
Keyword(s):  
Density Functional ◽  
Energetic Material ◽  
Dft Method ◽  
High Energy ◽  
Heat Of Formation ◽  
High Energy Density ◽  
Detonation Performance ◽  
Isodesmic Reaction ◽  
Functional Theory ◽  
Calculated Density

Computations by density functional theory (DFT) method were performed on a series of di-s-tetrazine derivatives with different substituents and linkages. The heat of formation (HOF) was predicted by designed isodesmic reaction. The results illustrated that introductions group –N3or –N=N– could augment the HOF extremely. The crystal structures were obtained by molecular mechanics methods with dreiding force field. Detonation performance was evaluated by using the Kamlet-Jacobs based on the calculated density and HOF. It was found that –ONO2, –NF2, –NH–NH– and –N=N– groups were effective to enhance the detonation performance of these derivatives. Seven compounds were screened as the potential candidates for high energy density materials.

scholarly journals Theoretical calculation of nitro-1-(2,4,6-trinitrophenyl)-1H-azoles energetic compounds

2022 ◽  
Author(s):  
Zhibin Qi ◽  
Yong Lu ◽  
Rui-Jun Gou ◽  
Shu-Hai Zhang
Keyword(s):  
Thermal Stability ◽  
Density Functional ◽  
Heat Of Formation ◽  
The Other ◽  
Detonation Properties ◽  
Energetic Compounds ◽  
Functional Theory ◽  
Good Thermal Stability ◽  
Azole Ring ◽  
Imidazole Compounds

In order to study the properties of new energetic compounds formed by introducing nitroazoles into 2,4,6-trinitrobezene, the density, heat of formation and detonation properties of 36 nitro-1-(2,4,6-trinitrobenzene)-1H-azoles energetic compounds are studied by density functional theory, and their stability and melting point are predicted. The results show that most of target compounds have good detonation properties and stability. And it is found that nitro-1-(2,4,6-Trinitrophenyl)-1H-pyrrole compounds and nitro-1-(2,4,6-trinitropenyl)-1H-Imidazole compounds have good thermal stability, and their weakest bond is C-NO2 bond, the bond dissociation energy of the weakest bond is 222 kJ mol-1-238 kJ mol-1 and close to TNT (235 kJ mol-1). The weakest bond of the other compounds may be the C-NO2 bond or the N-N bond, and the strength of the N-N bond is related to the nitro group on azole ring.

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