The coplanar family of bis(nitrotriazoles) tetrazine and oxides based as energetic compounds

Wu, Jinting; Jiang, Yanjie; Zeng, Lian; Li, Wei; Huang, Ming; Li, Hongbo; Zhang, Jian Guo

doi:10.1002/qua.26364

Cited by 6 publications

(5 citation statements)

References 36 publications

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“…The optimized structures are determined as the local minimum energy of the non‐virtual frequency on the potential energy surface. In the previous article, [ 23 ] most suitable level of theory for the calculation of furazan compounds was explored as B3LYP/6–311+G*. Therefore, this paper used the hybrid DFT B3LYP methods with the 6–311+G* basis set to predict the heat of formation (HOF), electronic density ( ρ ), HOMO‐LUMO orbitals, electrostatic potential (ESP), the detonation properties including detonation velocity ( D ) and detonation pressure ( P ), and dissociation energies (BDE) of all title compounds.…”

Section: Methodsmentioning

confidence: 99%

Theoretical studies on new family of bridged difurazan derivatives with excellent heat of formation

Zeng

Chen

et al. 2021

J Chinese Chemical Soc

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The optimized structure, HOMO-LUMO orbital, molecular surface electrostatic potential (ESP), and thermal stability (BDE) of 30 bridged bifurazan derivatives (BDFD) were investigated by B3LYP/6-311+G* method. And we also evaluated some energy parameters including heat of formation (HOF), density (ρ), detonation velocity (D), detonation pressure (P), and impact sensitivity (h 50% ) in detail. In terms of the compounds in this series: Coordination oxygen is beneficial for obtaining good density and oxygen balance. Substituent C(NO 2 ) 3 can improve the density, HOF, and detonation properties. Both the bridge group N═N and the substitution group NHNO 2 can promote HOF well. While NH has a negative effect on HOF and detonation performance. A4, B1, B2, B4, C4, D4, F4, H1, and H2 were eventually screened out as promising nitrogen-rich high-energy compounds because of their good positive heat of formation HOF (687-1,410 kJ/mol), excellent ρ (1.89-1.93 g/cm 3), extraordinary Q (1702-1933 cal/g), outstanding D (9.15-9.74 km/s), impressive P (38.31-43.67 GPa), and acceptable sensitivity.

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Section: Methodsmentioning

confidence: 99%

Theoretical studies on new family of bridged difurazan derivatives with excellent heat of formation

Zeng

Chen

et al. 2021

J Chinese Chemical Soc

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“…The exfoliation process resulted in large amount of -OH groups on the B edges of hBNNS, which was essential for the self-assembly on PDA surface. Different hBNNS contents (6,12, and 24 mg) were uniformly dispersed in 3 mL of deionized water with sonication for 3 h, the suspension concentrations were 2.0, 4.0, and 8.0 mg mL −1 , respectively. Then, each 1.0 g HMX@PDA powder was added to the above suspension with moderate stirring for 6 h. After freeze drying treatment, the grey composites were acquired, and labelled as HMX@PDA@hBNNS-2 (w hBNNS = 0.6 wt%), HMX@PDA@hBNNS-4 (w hBNNS = 1.2 wt%) and HMX@PDA@hBNNS-8 (w hBNNS = 2.3 wt%), respectively.…”

Section: Methodsmentioning

confidence: 99%

Bioinspired Strategy for HMX@hBNNS Dual Shell Energetic Composites with Enhanced Desensitization and Improved Thermal Property

Zhang

Gao

Jia

et al. 2020

Adv Materials Inter

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tetraoxaisowurtzitane (TEX), [8] and so forth. However, long-terms of researches manifest that there exist two opposite aspects in most HEDMs since the inherent defects of their molecular structures, the contradiction between high energy and low sensitivity. [9,10] Most powerful energetic materials are susceptible to external stimulations, and the investigation and storage of them may bring momentous disaster. Several strategies have been used to address this problem so far, such as designing and synthesizing new energetic compounds, [11-13] morphology optimization of EM, [14] cocrystallization with low sensitivity energetic crystals, [15] and preparing polymer bonded explosive (PBX). [16-18] Among these approaches, PBXs consisting of 90-95 wt% of energetic crystals and 5-10 wt% of polymer binder or other components is facile and efficient, which can combine the merits of polymer materials without destroying the inherent structures of energetic crystals. [19] One of the key indicators evaluating the PBXs is the coverage degree of fillers on energetic crystals, while it is not ideal by the traditional method such as water suspension and kneading. [20] Up to now, it has been proved that in situ polymerization is an important and matured way to construct polymer coated core-shell structures, [21,22] and it is also applied to prepare the core-shell energetic materials. [10,16,20] 1,3,5,7-tetranitro-1,3,5,7-tetrazacyclooctane (HMX) has been regarded as a kind of high-performance explosive with good thermal stability, high energy and density, and has extensive application in aerospace industry and military engineering. However, the high sensitivity remains the major constraint to its applications. In our previous works, we have prepared the HMX@urea-formaldehyde (UF) composites and HMX@polyaniline (PANI) composites with significant reduced sensitivity via in situ polymerization.

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“…Table 3 shows the values of oxygen balance (OB), density (ρ), heat (Q), detonation velocity (D), detonation pressure (P), and impact sensitivity (h 50 ). 26,27 When the OB value is positive, oxygen is in surplus during the detonation process and consume a signi cant amount of energy. When the OB value is negative, oxygen cannot completely oxidize the energetic materials, which results in lower detonation performance.…”

Section: Detonation Propertiesmentioning

confidence: 99%

Design and selection of pyrazolo[3,4-d][1,2,3]triazole-based high-energy materials

et al. 2021

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In this study, we design a series of bridged energetic compounds based on pyrazolo [3,4-d][1, 2, 3]triazole to screen potential energetic materials with excellent detonation properties and acceptable sensitivities. The electronic structures, heats of formation, detonation velocity, detonation pressure, and impact sensitivity of the designed compounds were calculated using density functional theory. The results showed that the designed compounds have high positive heats of formation in the range of 1035.4 (A7) to 2851.4 kJ mol −1 (D2). Moreover, the designed compounds have high crystal densities and heats of detonation, which signi cantly enhance detonation pressures and velocities. The detonation pressures and velocities are in the ranges of 6.23 (A1) to 9.65 km s −1 (D3) and 15.7 to 43.9 GPa (E8), respectively. The impact sensitivity data also suggest that the designed compounds have impact sensitivities in an acceptable range. Considering detonation pressures, detonation velocities, and impact sensitivities, six compounds (C3, C5, D3, D5, E3, and F3) were screened as potential materials with high energy density, excellent detonation properties, and low impact sensitivities. Finally, the electronic structures of the screened compounds were simulated to provide further understanding on the physicochemical properties of these compounds.

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The coplanar family of bis(nitrotriazoles) tetrazine and oxides based as energetic compounds

Cited by 6 publications

References 36 publications

Theoretical studies on new family of bridged difurazan derivatives with excellent heat of formation

Theoretical studies on new family of bridged difurazan derivatives with excellent heat of formation

Bioinspired Strategy for HMX@hBNNS Dual Shell Energetic Composites with Enhanced Desensitization and Improved Thermal Property

Design and selection of pyrazolo[3,4-d][1,2,3]triazole-based high-energy materials

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