scholarly journals Theoretical screening of bistriazole-derived energetic salts with high energetic properties and low sensitivity

RSC Advances ◽  
2019 ◽  
Vol 9 (45) ◽  
pp. 26442-26449 ◽  
Author(s):  
Xiao-Hong Li ◽  
Cong Zhang ◽  
Xue-Hai Ju
Keyword(s):  
Nitro Group ◽  
Energetic Properties ◽  
Energetic Salts ◽  
Low Sensitivity ◽  
Bridging Groups ◽  
Trinitromethyl Group

We designed four series of energetic anions by replacing nitro group (NO2) with trinitromethyl group (C(NO2)3) or by inserting N-bridging groups (–NH–, –NH–NH–, –NN–, –NN(O)–) into the bistriazole frameworks.

Insight into the thermostability and low sensitivity of energetic salts based on planar fused-triazole cation

Polyhedron ◽  
2021 ◽  
Vol 201 ◽  
pp. 115158
Author(s):  
Chengming Bian ◽  
Qunying Lei ◽  
Ji Zhang ◽  
Xiang Guo ◽  
Zhinan Ma ◽  
...  
Keyword(s):  
Energetic Salts ◽  
Low Sensitivity ◽  
Insight Into

3,4-Diamino-1,2,4-triazole based energetic salts: synthesis, characterization, and energetic properties

2015 ◽  
Vol 39 (7) ◽  
pp. 5265-5271 ◽  
Author(s):  
Jin-Ting Wu ◽  
Jian-Guo Zhang ◽  
Xin Yin ◽  
Zi-Yuan Cheng ◽  
Cai-Xia Xu
Keyword(s):  
Metathesis Reaction ◽  
Reaction Method ◽  
Energetic Properties ◽  
Protonation Reaction ◽  
Energetic Salts

A series of energetic salts based on 3,4-diamino-1,2,4-triazole with promising detonation performances have been synthesized using a metathesis reaction method or a protonation reaction method.

Design, synthesis and investigations of a series of energetic salts through the variation of amines and concentration of picrate anions

CrystEngComm ◽  
2020 ◽  
Vol 22 (29) ◽  
pp. 4842-4852 ◽  
Author(s):  
Ramling S. Mathpati ◽  
Srinivas Dharavath ◽  
Nikhil Kumar ◽  
Vikas D. Ghule ◽  
Avijit Kumar Paul ◽  
...  
Keyword(s):  
Picric Acid ◽  
Design Synthesis ◽  
Energetic Properties ◽  
Energetic Salts ◽  
High Yields

Eight energetic salts combining N-bases with picrate ion were synthesized in high yields. The structures and energetic properties were regulated by the variation of N-base molecules and the concentration of the picric acid in the reaction mixture.

Comparative theoretical studies of dinitromethyl- or trinitromethyl-modified derivatives of CL-20

2013 ◽  
Vol 91 (12) ◽  
pp. 1243-1251 ◽  
Author(s):  
Yong Pan ◽  
Weihua Zhu ◽  
Heming Xiao
Keyword(s):  
Thermal Stability ◽  
Density Functional ◽  
Parent Compound ◽  
Initial Step ◽  
Impact Sensitivity ◽  
Detonation Properties ◽  
Energetic Properties ◽  
The Stability ◽  
The Impact ◽  
Trinitromethyl Group

The heats of formation (HOFs), energetic properties, strain energies, thermal stability, and impact sensitivity for a series of trinitromethyl- or dinitromethyl-modified CL-20 derivatives were studied by using density functional theory. It is found that the trinitromethyl group is an effective structural unit for improving the gas-phase HOFs and energetic properties of the derivatives. However, incorporating the dinitromethyl group into the parent compound is not favorable for increasing its HOFs and detonation properties. The effects of the dinitromethyl or trinitromethyl groups on the stability of the parent compound are discussed. The studies on strain energies show that the introduction of the trinitromethyl group intensifies the strain of the cage skeleton for the title compounds, whereas for the dinitromethyl groups, the case is quite the contrary. An analysis of the bond dissociation energies for several relatively weak bonds suggests that the substitution of the dinitromethyl or trinitromethyl group decreases the thermal stability of the derivatives. The C−NO2 bond in the dinitromethyl or trinitromethyl group is the weakest one and the homolysis of the C−NO2 bond may be the initial step in thermal decomposition. In addition, according to the calculated free space per molecule, the introduction of the dinitromethyl or trinitromethyl group increases the impact sensitivities of the derivatives. Considering the detonation performance, thermal stability, and impact sensitivity, six compounds can be regarded as the target high-energetic compounds.

The unique synthesis and energetic properties of a novel fused heterocycle: 7-nitro-4-oxo-4,8-dihydro-[1,2,4]triazolo[5,1-d][1,2,3,5]tetrazine 2-oxide and its energetic salts

2015 ◽  
Vol 3 (7) ◽  
pp. 3594-3601 ◽  
Author(s):  
Chengming Bian ◽  
Xiao Dong ◽  
Xiuhui Zhang ◽  
Zhiming Zhou ◽  
Man Zhang ◽  
...  
Keyword(s):  
Facile Synthesis ◽  
Energetic Properties ◽  
Energetic Salts

The unique and facile synthesis of 7-nitro-4-oxo-4,8-dihydro-[1,2,4]triazolo[5,1-d][1,2,3,5]tetrazine 2-oxide (HBCM) and a proposed mechanism for its formation are described.

Fused heterocycle-based energetic salts: alliance of pyrazole and 1,2,3-triazole

2016 ◽  
Vol 4 (4) ◽  
pp. 1514-1519 ◽  
Author(s):  
Ping Yin ◽  
Chunlin He ◽  
Jean'ne M. Shreeve
Keyword(s):  
Energetic Properties ◽  
Energetic Salts

Fused heterocycle-based salts consisting of pyrazole and 1,2,3-triazole were synthesized, characterized and their energetic properties were studied.

Insight into the Thermostability and Low Sensitivity of Energetic Salts Based on Planar Fused-Triazole Cation

2021 ◽  
Author(s):  
Chengming Bian ◽  
Qunying Lei ◽  
Ji Zhang ◽  
Xiang Guo ◽  
Zhinan Ma ◽  
...  
Keyword(s):  
Energetic Salts ◽  
Low Sensitivity ◽  
Insight Into
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